5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile

C17H18N4OS — CID 47029312

IUPAC5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile
SMILESCSc1nc(C)c(CCC(=O)C(C#N)c2ccccn2)c(C)n1
InChIInChI=1S/C17H18N4OS/c1-11-13(12(2)21-17(20-11)23-3)7-8-16(22)14(10-18)15-6-4-5-9-19-15/h4-6,9,14H,7-8H2,1-3H3
InChIKeyRUEIUPJZSAEFGH-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.02
Rot. Bonds6

About 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile

5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile (PubChem CID 47029312) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile.

Molecular Properties

Compound Name5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile
PubChem CID47029312
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile
SMILESCSc1nc(C)c(CCC(=O)C(C#N)c2ccccn2)c(C)n1
InChIInChI=1S/C17H18N4OS/c1-11-13(12(2)21-17(20-11)23-3)7-8-16(22)14(10-18)15-6-4-5-9-19-15/h4-6,9,14H,7-8H2,1-3H3
InChIKeyRUEIUPJZSAEFGH-UHFFFAOYSA-N
XLogP3.02
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 95253870
(2S)-5-cyclohexyl-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95899867
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 103839482
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
3-(1-methylcyclopentyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908797
N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide
CID 94217569
[phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137316814

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile?
The IUPAC name of 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile (CID 47029312) is 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile.
What is the SMILES notation for 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile?
The canonical SMILES for 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile is CSc1nc(C)c(CCC(=O)C(C#N)c2ccccn2)c(C)n1.
What is the InChIKey of 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile?
The InChIKey is RUEIUPJZSAEFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-13(12(2)21-17(20-11)23-3)7-8-16(22)14(10-18)15-6-4-5-9-19-15/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile?
5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile has a molecular weight of 326.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile is sourced from PubChem (CID 47029312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).