Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:03 UTC

Update Date

2023-02-21 17:26:37 UTC

HMDB ID

HMDB0038513

Secondary Accession Numbers

HMDB38513

Metabolite Identification

Common Name

7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one

Description

7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one has been detected, but not quantified in, herbs and spices. This could make 7,8-dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₀N₂O

Average Molecular Weight

150.1778

Monoisotopic Molecular Weight

150.079312952

IUPAC Name

3-methyl-2H,6H,7H,8H-pyrrolo[1,2-a]pyrimidin-2-one

Traditional Name

3-methyl-6H,7H,8H-pyrrolo[1,2-a]pyrimidin-2-one

CAS Registry Number

76884-47-4

SMILES

CC1=CN2CCCC2=NC1=O

InChI Identifier

InChI=1S/C8H10N2O/c1-6-5-10-4-2-3-7(10)9-8(6)11/h5H,2-4H2,1H3

InChI Key

KRYURACLPUIPBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Heteroaromatic compound
Vinylogous amide
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038513)
Cytoplasm (HMDB: HMDB0038513)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038513)

Source

Exogenous

Food

Food (HMDB: HMDB0038513)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038513)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038513)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	13270 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	0.46	ALOGPS
logP	0.034	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	41.7 m³·mol⁻¹	ChemAxon
Polarizability	15.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.583	31661259
DarkChem	[M-H]-	126.901	31661259
DeepCCS	[M+H]+	127.175	30932474
DeepCCS	[M-H]-	123.341	30932474
DeepCCS	[M-2H]-	160.131	30932474
DeepCCS	[M+Na]+	135.733	30932474
AllCCS	[M+H]+	130.9	32859911
AllCCS	[M+H-H2O]+	126.3	32859911
AllCCS	[M+NH4]+	135.2	32859911
AllCCS	[M+Na]+	136.5	32859911
AllCCS	[M-H]-	131.5	32859911
AllCCS	[M+Na-2H]-	132.5	32859911
AllCCS	[M+HCOO]-	133.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one	CC1=CN2CCCC2=NC1=O	2316.8	Standard polar	33892256
7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one	CC1=CN2CCCC2=NC1=O	1509.9	Standard non polar	33892256
7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one	CC1=CN2CCCC2=NC1=O	1619.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmi-2900000000-7a7bfe6e0a2ddbde9dc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 10V, Positive-QTOF	splash10-0udi-0900000000-8c0b16a357d0f4cc0055	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 20V, Positive-QTOF	splash10-0udi-0900000000-7785604521a806e642a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 40V, Positive-QTOF	splash10-00lr-9700000000-7e1a289bd16cc846e8ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 10V, Negative-QTOF	splash10-0002-0900000000-37ec11371e1bef78fe93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 20V, Negative-QTOF	splash10-0002-0900000000-3092b5ab45ab7579e61b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 40V, Negative-QTOF	splash10-053r-3900000000-ec7fe1c8b126daa7a891	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 10V, Negative-QTOF	splash10-0002-2900000000-09ddfbb52c788dd4f3bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 20V, Negative-QTOF	splash10-0002-2900000000-ac2de7e76851311f0629	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 40V, Negative-QTOF	splash10-052f-9600000000-c00f4b0bb76535e7d8f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 10V, Positive-QTOF	splash10-0udi-0900000000-95e6c491285757450de3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 20V, Positive-QTOF	splash10-0udi-3900000000-b15673c492572fa20104	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one 40V, Positive-QTOF	splash10-001m-9200000000-82fce4fe63e3235c63fa	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017893

KNApSAcK ID

C00054488

Chemspider ID

4478020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319799

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one (HMDB0038513)

MOL for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

3D MOL for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

3D SDF for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

3D-SDF for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

PDB for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

3D PDB for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

SMILES for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

INCHI for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

Structure for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

3D Structure for HMDB0038513 (7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra