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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Related Compounds

4-(1,3-thiazol-2-yl)-2-[4-[2-(triazol-2-yl)ethoxy]anilino]pyrimidine-5-carbonitrile
CID 18516921
2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
CID 133498340
N-[3-(3-chlorophenoxy)-4-methoxyphenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10295065
N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 109269995
4-amino-2-(3,4-dimethoxyanilino)-6-methylpyrimidine-5-carbonitrile
CID 82070728
N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109318088
3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 23535836
5-methyl-4-(1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 20741341
2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile
CID 107544716
2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile
CID 107545386
2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665915
2-methoxy-4-(1,3-oxazol-2-ylamino)benzonitrile
CID 70018992

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).