2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide

C21H21ClN4O2 — CID 109337373

IUPAC2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C)nc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-12-9-13(2)19(17(22)10-12)26-21-23-14(3)11-18(25-21)20(27)24-15-5-7-16(28-4)8-6-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26)
InChIKeyGFCHJPQVUAILSH-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.06
Rot. Bonds5

About 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide

2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109337373) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109337373
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C)nc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-12-9-13(2)19(17(22)10-12)26-21-23-14(3)11-18(25-21)20(27)24-15-5-7-16(28-4)8-6-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26)
InChIKeyGFCHJPQVUAILSH-UHFFFAOYSA-N
XLogP5.06
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109317373
6-methyl-N-(4-methylphenyl)-2-(2,4,6-trimethylanilino)pyrimidine-4-carboxamide
CID 109335147
2-anilino-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334565
N-(4-methoxyphenyl)-6-methyl-2-(2-methylanilino)pyrimidine-4-carboxamide
CID 109334759
N-(2-chloro-4,6-dimethylphenyl)-2-(2-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337379
N-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337357
2-(5-chloro-2-methoxyanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337405
2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337375
2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335958
2-(3,5-dimethylanilino)-N-(3-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335915
N-(4-methoxyphenyl)-6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109337606
2-(3-methoxyanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334663

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide (CID 109337373) is 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide is COc1ccc(NC(=O)c2cc(C)nc(Nc3c(C)cc(C)cc3Cl)n2)cc1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is GFCHJPQVUAILSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-9-13(2)19(17(22)10-12)26-21-23-14(3)11-18(25-21)20(27)24-15-5-7-16(28-4)8-6-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide?
2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109337373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).