2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H8ClN3OS — CID 13154295

IUPAC2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H8ClN3OS/c1-18-12-9(6-14)11(17)15-10(16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17)
InChIKeyAJPVZBGKHWLKBJ-UHFFFAOYSA-N
MW277.74 g/mol
LogP2.68
Rot. Bonds2

About 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 13154295) has the molecular formula C12H8ClN3OS and a molecular weight of 277.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID13154295
Molecular FormulaC12H8ClN3OS
Molecular Weight277.74 g/mol
Exact Mass277.01
IUPAC Name2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H8ClN3OS/c1-18-12-9(6-14)11(17)15-10(16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17)
InChIKeyAJPVZBGKHWLKBJ-UHFFFAOYSA-N
XLogP2.68
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
4-(4-Chlorophenyl)-6-hydroxy-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 135433313
2-(2,4-Dichlorophenyl)-4-hydroxy-6-(methylsulfanyl)-5-pyrimidinecarbonitrile
CID 851010
6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 2818533
4-(Methylthio)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile
CID 725109
2-(4-Chlorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4(3H)-one
CID 135418913
2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139229667
2-(4-chloro-3-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301075
2-(4-Methylphenyl)-4-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 834813
5-Butyl-2-(4-chlorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135419066
2-(4-chloro-3-fluorophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 55218177
2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one
CID 59686299

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 13154295) is 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is AJPVZBGKHWLKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS/c1-18-12-9(6-14)11(17)15-10(16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17).
What are the key properties of 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 277.74 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 13154295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).