4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile

C20H17ClN4O2S — CID 20997571

IUPAC4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(OC)c(Nc2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)c1
InChIInChI=1S/C20H17ClN4O2S/c1-26-14-8-9-17(27-2)16(10-14)23-19-15(11-22)18(24-20(25-19)28-3)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,23,24,25)
InChIKeyLSSWLEAURMYRIL-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.15
Rot. Bonds6

About 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile

4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 20997571) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID20997571
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(OC)c(Nc2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)c1
InChIInChI=1S/C20H17ClN4O2S/c1-26-14-8-9-17(27-2)16(10-14)23-19-15(11-22)18(24-20(25-19)28-3)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,23,24,25)
InChIKeyLSSWLEAURMYRIL-UHFFFAOYSA-N
XLogP5.15
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 20997571) is 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile is COc1ccc(OC)c(Nc2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)c1.
What is the InChIKey of 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is LSSWLEAURMYRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-26-14-8-9-17(27-2)16(10-14)23-19-15(11-22)18(24-20(25-19)28-3)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,23,24,25).
What are the key properties of 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 412.90 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20997571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).