4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C19H16N4S — CID 15630605

IUPAC4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2ccccc2)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C19H16N4S/c1-13-8-10-14(11-9-13)17-16(12-20)18(23-19(22-17)24-2)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22,23)
InChIKeyQMELIVFMHQODNJ-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.79
Rot. Bonds4

About 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 15630605) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID15630605
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2ccccc2)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C19H16N4S/c1-13-8-10-14(11-9-13)17-16(12-20)18(23-19(22-17)24-2)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22,23)
InChIKeyQMELIVFMHQODNJ-UHFFFAOYSA-N
XLogP4.79
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 15630605) is 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Nc2ccccc2)c(C#N)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is QMELIVFMHQODNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-13-8-10-14(11-9-13)17-16(12-20)18(23-19(22-17)24-2)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22,23).
What are the key properties of 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 332.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 15630605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).