2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide

C21H19N5O — CID 109267947

IUPAC2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cnc(Nc3cccc(C#N)c3)nc2)cc1
InChIInChI=1S/C21H19N5O/c1-14(2)16-6-8-18(9-7-16)25-20(27)17-12-23-21(24-13-17)26-19-5-3-4-15(10-19)11-22/h3-10,12-14H,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyHEXFIFKGQHROQF-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.47
Rot. Bonds5

About 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide

2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 109267947) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
PubChem CID109267947
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cnc(Nc3cccc(C#N)c3)nc2)cc1
InChIInChI=1S/C21H19N5O/c1-14(2)16-6-8-18(9-7-16)25-20(27)17-12-23-21(24-13-17)26-19-5-3-4-15(10-19)11-22/h3-10,12-14H,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyHEXFIFKGQHROQF-UHFFFAOYSA-N
XLogP4.47
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
2-(3-acetylanilino)-N-(4-cyanophenyl)pyrimidine-5-carboxamide
CID 109270091
2-(3,5-dimethylanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109266917
N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109316121
N-(2-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267994
2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266441
N-(3-cyanophenyl)-2-(2,3-dichloroanilino)pyrimidine-5-carboxamide
CID 109270661
2-(3-cyanoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267752
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267919
2-(3-cyanoanilino)-N-(2-methoxy-5-methylphenyl)pyrimidine-5-carboxamide
CID 109269822

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide (CID 109267947) is 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide is CC(C)c1ccc(NC(=O)c2cnc(Nc3cccc(C#N)c3)nc2)cc1.
What is the InChIKey of 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is HEXFIFKGQHROQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-14(2)16-6-8-18(9-7-16)25-20(27)17-12-23-21(24-13-17)26-19-5-3-4-15(10-19)11-22/h3-10,12-14H,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide?
2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109267947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).