6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide

C21H19N5O — CID 112849468

IUPAC6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(Nc3cccc(C#N)c3)nc(C)n2)cc1
InChIInChI=1S/C21H19N5O/c1-3-15-7-9-17(10-8-15)26-21(27)19-12-20(24-14(2)23-19)25-18-6-4-5-16(11-18)13-22/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyVIYMFJVSWUBCLK-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.22
Rot. Bonds5

About 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide

6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112849468) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112849468
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(Nc3cccc(C#N)c3)nc(C)n2)cc1
InChIInChI=1S/C21H19N5O/c1-3-15-7-9-17(10-8-15)26-21(27)19-12-20(24-14(2)23-19)25-18-6-4-5-16(11-18)13-22/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyVIYMFJVSWUBCLK-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-cyanoanilino)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848468
6-(3-cyanoanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849978
2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336338
6-(3-cyanoanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360365
N-(3-cyanophenyl)-6-(4-ethylanilino)pyridazine-3-carboxamide
CID 109127987
6-(3-cyanoanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369939
N-(3-cyanophenyl)-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 112848112
6-(4-chloro-2-methylanilino)-N-(3-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850277
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
N-(4-ethylphenyl)-2-methyl-6-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 112849449
5-(3-cyanoanilino)-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 109243485
N-(4-cyanophenyl)-6-(3,4-difluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112851206

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide (CID 112849468) is 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide is CCc1ccc(NC(=O)c2cc(Nc3cccc(C#N)c3)nc(C)n2)cc1.
What is the InChIKey of 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is VIYMFJVSWUBCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-3-15-7-9-17(10-8-15)26-21(27)19-12-20(24-14(2)23-19)25-18-6-4-5-16(11-18)13-22/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112849468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).