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

C12H8ClN3OS — CID 135433313

IUPAC4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H8ClN3OS/c1-18-12-15-10(9(6-14)11(17)16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17)
InChIKeyBCKZVLHWPRWWSO-UHFFFAOYSA-N
MW277.74 g/mol
LogP2.68
Rot. Bonds2

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

4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135433313) has the molecular formula C12H8ClN3OS and a molecular weight of 277.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135433313
Molecular FormulaC12H8ClN3OS
Molecular Weight277.74 g/mol
Exact Mass277.01
IUPAC Name4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H8ClN3OS/c1-18-12-15-10(9(6-14)11(17)16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17)
InChIKeyBCKZVLHWPRWWSO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
3-(4-Chlorophenyl)-7-methyl-5H-pyrimido[2,1-b][1,3]thiazol-5-one
CID 319068
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
2-[(4-Chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412054
2-[(2-Chlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135416151
4-Hydroxy-2-(methylsulfanyl)-6-phenyl-5-pyrimidinecarbonitrile
CID 135407280
4-[(4-chlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402756
6-(4-Chlorophenyl)-4-(methylsulfanyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 2743471
4-[(2-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402763
2-[(4-chlorobenzyl)thio]-6-propyl-4(3H)-pyrimidinone
CID 135431851
2-[(4-chlorobenzyl)thio]-6-phenyl-4(3H)-pyrimidinone
CID 135450344
2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-6-phenyl-1H-pyrimidine-5-carbonitrile
CID 135816288

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135433313) is 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is BCKZVLHWPRWWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS/c1-18-12-15-10(9(6-14)11(17)16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17).
What are the key properties of 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-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 4-(4-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135433313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).