3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile

C17H18N4O — CID 53201042

IUPAC3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
SMILESCc1cc(=O)n(Cc2cccc(C#N)c2)c(N2CCCC2)n1
InChIInChI=1S/C17H18N4O/c1-13-9-16(22)21(17(19-13)20-7-2-3-8-20)12-15-6-4-5-14(10-15)11-18/h4-6,9-10H,2-3,7-8,12H2,1H3
InChIKeyFZNBKHCPYBIVGR-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.07
Rot. Bonds3

About 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile

3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile (PubChem CID 53201042) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
PubChem CID53201042
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
SMILESCc1cc(=O)n(Cc2cccc(C#N)c2)c(N2CCCC2)n1
InChIInChI=1S/C17H18N4O/c1-13-9-16(22)21(17(19-13)20-7-2-3-8-20)12-15-6-4-5-14(10-15)11-18/h4-6,9-10H,2-3,7-8,12H2,1H3
InChIKeyFZNBKHCPYBIVGR-UHFFFAOYSA-N
XLogP2.07
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415
3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
CID 141182440
2-(4-methyl-6-oxo-2-piperidin-1-ylpyrimidin-1-yl)acetic acid
CID 10933959
6-methyl-2-piperidin-1-yl-3-prop-2-enylpyrimidin-4-one
CID 30322936
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 81138209
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-one
CID 53201041
3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 23659814

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile (CID 53201042) is 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile is Cc1cc(=O)n(Cc2cccc(C#N)c2)c(N2CCCC2)n1.
What is the InChIKey of 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is FZNBKHCPYBIVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-13-9-16(22)21(17(19-13)20-7-2-3-8-20)12-15-6-4-5-14(10-15)11-18/h4-6,9-10H,2-3,7-8,12H2,1H3.
What are the key properties of 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile?
3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 294.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 53201042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).