2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile

C16H13N5O2S — CID 18517032

IUPAC2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2ncc(C#N)c(-c3nccs3)n2)cc1OC
InChIInChI=1S/C16H13N5O2S/c1-22-12-4-3-11(7-13(12)23-2)20-16-19-9-10(8-17)14(21-16)15-18-5-6-24-15/h3-7,9H,1-2H3,(H,19,20,21)
InChIKeyZFRRKGCCTWGERG-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.23
Rot. Bonds5

About 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile

2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile (PubChem CID 18517032) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile
PubChem CID18517032
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2ncc(C#N)c(-c3nccs3)n2)cc1OC
InChIInChI=1S/C16H13N5O2S/c1-22-12-4-3-11(7-13(12)23-2)20-16-19-9-10(8-17)14(21-16)15-18-5-6-24-15/h3-7,9H,1-2H3,(H,19,20,21)
InChIKeyZFRRKGCCTWGERG-UHFFFAOYSA-N
XLogP3.23
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile (CID 18517032) is 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile is COc1ccc(Nc2ncc(C#N)c(-c3nccs3)n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile?
The InChIKey is ZFRRKGCCTWGERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-22-12-4-3-11(7-13(12)23-2)20-16-19-9-10(8-17)14(21-16)15-18-5-6-24-15/h3-7,9H,1-2H3,(H,19,20,21).
What are the key properties of 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile?
2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile has a molecular weight of 339.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 18517032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).