4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C12H9ClN4S — CID 14579964

IUPAC4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)c(C#N)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H9ClN4S/c1-18-12-16-10(9(6-14)11(15)17-12)7-3-2-4-8(13)5-7/h2-5H,1H3,(H2,15,16,17)
InChIKeyXCXJQDSXHLSOBB-UHFFFAOYSA-N
MW276.75 g/mol
LogP2.97
Rot. Bonds2

About 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 14579964) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID14579964
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)c(C#N)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H9ClN4S/c1-18-12-16-10(9(6-14)11(15)17-12)7-3-2-4-8(13)5-7/h2-5H,1H3,(H2,15,16,17)
InChIKeyXCXJQDSXHLSOBB-UHFFFAOYSA-N
XLogP2.97
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 1475537
2-amino-6-(3-chlorophenyl)-5-methyl-4-(2,3,4,5,6-pentafluorophenyl)pyridine-3-carbonitrile
CID 3324150
2-amino-6-(3-chlorophenyl)-4-(2,6-dichlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3328152
2-amino-6-(3-chlorophenyl)-5-methyl-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 3324008
4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 122717328
2-amino-4-(3-chlorophenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3825642
2-amino-4-(3-bromo-4-fluorophenyl)-6-(3-chlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3326017
2-amino-4-(5-bromo-2-fluorophenyl)-6-(3-chlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3326018
2-amino-6-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3322466
2-amino-6-(3-chlorophenyl)-4-(2,4-dimethylphenyl)-5-methylpyridine-3-carbonitrile
CID 3326015
2-amino-4-(3-chlorophenyl)-6-pyridin-4-ylpyridine-3-carbonitrile
CID 4636492
N-[4-amino-6-(3-chlorophenyl)-5-cyano-2-pyridinyl]acetamide
CID 66920766

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 14579964) is 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)c(C#N)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is XCXJQDSXHLSOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c1-18-12-16-10(9(6-14)11(15)17-12)7-3-2-4-8(13)5-7/h2-5H,1H3,(H2,15,16,17).
What are the key properties of 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 276.75 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 14579964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).