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

C21H19N5O — CID 109336338

IUPAC2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(C)nc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C21H19N5O/c1-3-15-7-9-17(10-8-15)24-20(27)19-11-14(2)23-21(26-19)25-18-6-4-5-16(12-18)13-22/h4-12H,3H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyAPRCQJXXYJJIMV-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.22
Rot. Bonds5

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

2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109336338) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109336338
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(C)nc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C21H19N5O/c1-3-15-7-9-17(10-8-15)24-20(27)19-11-14(2)23-21(26-19)25-18-6-4-5-16(12-18)13-22/h4-12H,3H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyAPRCQJXXYJJIMV-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

2-(3-cyanoanilino)-N-(2,6-diethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336643
2-(3-cyanoanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337603
2-(3-chloroanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336307
2-anilino-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334617
2-(4-ethylanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334637
6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849468
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337349
2-(3-cyanoanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327983
2-anilino-N-(4-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334618
2-(3-cyanoanilino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338197
2-(3-cyanoanilino)-6-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109337788
2-(3-acetylanilino)-N-(4-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337811

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide (CID 109336338) is 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide is CCc1ccc(NC(=O)c2cc(C)nc(Nc3cccc(C#N)c3)n2)cc1.
What is the InChIKey of 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is APRCQJXXYJJIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-3-15-7-9-17(10-8-15)24-20(27)19-11-14(2)23-21(26-19)25-18-6-4-5-16(12-18)13-22/h4-12H,3H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide?
2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-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 2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109336338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).