4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C24H22N4O4S — CID 118733316

IUPAC4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C24H22N4O4S/c1-6-11-33-24-27-21(15-12-19(30-3)22(32-5)20(13-15)31-4)18(14-25)23(28-24)26-16-7-9-17(29-2)10-8-16/h1,7-10,12-13H,11H2,2-5H3,(H,26,27,28)
InChIKeyVJMSQOCYJYOTAT-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.52
Rot. Bonds9

About 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 118733316) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID118733316
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C24H22N4O4S/c1-6-11-33-24-27-21(15-12-19(30-3)22(32-5)20(13-15)31-4)18(14-25)23(28-24)26-16-7-9-17(29-2)10-8-16/h1,7-10,12-13H,11H2,2-5H3,(H,26,27,28)
InChIKeyVJMSQOCYJYOTAT-UHFFFAOYSA-N
XLogP4.52
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 118733316) is 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is VJMSQOCYJYOTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-6-11-33-24-27-21(15-12-19(30-3)22(32-5)20(13-15)31-4)18(14-25)23(28-24)26-16-7-9-17(29-2)10-8-16/h1,7-10,12-13H,11H2,2-5H3,(H,26,27,28).
What are the key properties of 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 462.53 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 118733316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).