2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile

C36H26N6O2S2 — CID 159089676

IUPAC2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1.CSc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C18H13N3O2S.C18H13N3S/c1-24(22,23)18-20-16(13-8-4-2-5-9-13)15(12-19)17(21-18)14-10-6-3-7-11-14;1-22-18-20-16(13-8-4-2-5-9-13)15(12-19)17(21-18)14-10-6-3-7-11-14/h2-11H,1H3;2-11H,1H3
InChIKeyKBWYREWLUDOKHR-UHFFFAOYSA-N
MW638.78 g/mol
LogP7.49
Rot. Bonds6

About 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile

2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 159089676) has the molecular formula C36H26N6O2S2 and a molecular weight of 638.78 g/mol. Its IUPAC name is 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID159089676
Molecular FormulaC36H26N6O2S2
Molecular Weight638.78 g/mol
Exact Mass638.16
IUPAC Name2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1.CSc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C18H13N3O2S.C18H13N3S/c1-24(22,23)18-20-16(13-8-4-2-5-9-13)15(12-19)17(21-18)14-10-6-3-7-11-14;1-22-18-20-16(13-8-4-2-5-9-13)15(12-19)17(21-18)14-10-6-3-7-11-14/h2-11H,1H3;2-11H,1H3
InChIKeyKBWYREWLUDOKHR-UHFFFAOYSA-N
XLogP7.49
TPSA133.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 20997564
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7718744
4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7747024
4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 20997677
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 1475537
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
CID 7747037
4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
CID 2819208
4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 14579964
6-amino-2,4-diphenylpyridine-3-carbonitrile
CID 12686862

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile (CID 159089676) is 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile is CS(=O)(=O)c1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1.CSc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is KBWYREWLUDOKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S.C18H13N3S/c1-24(22,23)18-20-16(13-8-4-2-5-9-13)15(12-19)17(21-18)14-10-6-3-7-11-14;1-22-18-20-16(13-8-4-2-5-9-13)15(12-19)17(21-18)14-10-6-3-7-11-14/h2-11H,1H3;2-11H,1H3.
What are the key properties of 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile?
2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 638.78 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 159089676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).