2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide

C21H21ClN4O — CID 109327950

IUPAC2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(C)nc(Nc3cccc(Cl)c3C)n2)cc1
InChIInChI=1S/C21H21ClN4O/c1-13-7-9-16(10-8-13)12-23-20(27)19-11-14(2)24-21(26-19)25-18-6-4-5-17(22)15(18)3/h4-11H,12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyPLKYLKKMYKJCFG-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.73
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide

2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109327950) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109327950
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(C)nc(Nc3cccc(Cl)c3C)n2)cc1
InChIInChI=1S/C21H21ClN4O/c1-13-7-9-16(10-8-13)12-23-20(27)19-11-14(2)24-21(26-19)25-18-6-4-5-17(22)15(18)3/h4-11H,12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyPLKYLKKMYKJCFG-UHFFFAOYSA-N
XLogP4.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-(3-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109320719
N-benzyl-2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109327266
2-(2,5-dimethylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327931
N-[(4-chlorophenyl)methyl]-6-methyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327781
2-(2-chloroanilino)-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327516
6-methyl-2-(4-methylanilino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327711
2-(3-chloro-2-methylanilino)-6-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109325371
2-(2,5-dimethylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328764
N-(4-acetylphenyl)-2-(3-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109337194
6-(3-chloro-2-methylanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369908
2-(3-cyanoanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327983
2-(2,3-dichloroanilino)-6-methyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109321165

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide (CID 109327950) is 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2cc(C)nc(Nc3cccc(Cl)c3C)n2)cc1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is PLKYLKKMYKJCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13-7-9-16(10-8-13)12-23-20(27)19-11-14(2)24-21(26-19)25-18-6-4-5-17(22)15(18)3/h4-11H,12H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109327950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).