4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

C16H17N3OS — CID 7283191

IUPAC4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCCCc1cc(=O)n(C)c(SCc2ccc(C#N)cc2)n1
InChIInChI=1S/C16H17N3OS/c1-3-4-14-9-15(20)19(2)16(18-14)21-11-13-7-5-12(10-17)6-8-13/h5-9H,3-4,11H2,1-2H3
InChIKeySADIAGAJPVPHNQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.90
Rot. Bonds5

About 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 7283191) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID7283191
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCCCc1cc(=O)n(C)c(SCc2ccc(C#N)cc2)n1
InChIInChI=1S/C16H17N3OS/c1-3-4-14-9-15(20)19(2)16(18-14)21-11-13-7-5-12(10-17)6-8-13/h5-9H,3-4,11H2,1-2H3
InChIKeySADIAGAJPVPHNQ-UHFFFAOYSA-N
XLogP2.90
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7301710
4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 3626605
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7237295
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 62884102
4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile
CID 167921823
6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7297673
6-benzyl-2-decylsulfanyl-3-methylpyrimidin-4-one
CID 56691069
4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 1435146
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 31905536
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
CID 16544522

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 7283191) is 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is CCCc1cc(=O)n(C)c(SCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is SADIAGAJPVPHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-3-4-14-9-15(20)19(2)16(18-14)21-11-13-7-5-12(10-17)6-8-13/h5-9H,3-4,11H2,1-2H3.
What are the key properties of 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7283191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).