4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

C21H15ClN4OS — CID 118733313

IUPAC4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H15ClN4OS/c1-3-12-28-21-25-19(14-4-6-15(22)7-5-14)18(13-23)20(26-21)24-16-8-10-17(27-2)11-9-16/h1,4-11H,12H2,2H3,(H,24,25,26)
InChIKeyJYXMWSBUZKPSJS-UHFFFAOYSA-N
MW406.90 g/mol
LogP5.15
Rot. Bonds6

About 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (PubChem CID 118733313) has the molecular formula C21H15ClN4OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
PubChem CID118733313
Molecular FormulaC21H15ClN4OS
Molecular Weight406.90 g/mol
Exact Mass406.07
IUPAC Name4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H15ClN4OS/c1-3-12-28-21-25-19(14-4-6-15(22)7-5-14)18(13-23)20(26-21)24-16-8-10-17(27-2)11-9-16/h1,4-11H,12H2,2H3,(H,24,25,26)
InChIKeyJYXMWSBUZKPSJS-UHFFFAOYSA-N
XLogP5.15
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (CID 118733313) is 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is C#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is JYXMWSBUZKPSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4OS/c1-3-12-28-21-25-19(14-4-6-15(22)7-5-14)18(13-23)20(26-21)24-16-8-10-17(27-2)11-9-16/h1,4-11H,12H2,2H3,(H,24,25,26).
What are the key properties of 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 406.90 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118733313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).