2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide

C21H21ClN4O2 — CID 109335958

IUPAC2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2nc(C)cc(C(=O)Nc3cc(C)cc(C)c3)n2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-12-7-13(2)9-16(8-12)24-20(27)18-10-14(3)23-21(26-18)25-15-5-6-19(28-4)17(22)11-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26)
InChIKeyKFLGAYPSJUBYER-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.06
Rot. Bonds5

About 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide

2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109335958) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109335958
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2nc(C)cc(C(=O)Nc3cc(C)cc(C)c3)n2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-12-7-13(2)9-16(8-12)24-20(27)18-10-14(3)23-21(26-18)25-15-5-6-19(28-4)17(22)11-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26)
InChIKeyKFLGAYPSJUBYER-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

N-(3-chloro-4-methoxyphenyl)-2-(4-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336845
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109335722
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337395
N-(3-chloro-4-methoxyphenyl)-4,6-dimethylpyrimidin-2-amine
CID 734476
2-(3,5-dimethylanilino)-N-(3-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335915
2-(3-acetamidoanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335973
N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109334919
2-(3,4-dimethoxyanilino)-N-(2,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335782
N-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337357
N-(4-acetylphenyl)-2-(3,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109335926
2-(3,4-dimethoxyanilino)-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337761
2-(5-chloro-2-methoxyanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337405

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide (CID 109335958) is 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide is COc1ccc(Nc2nc(C)cc(C(=O)Nc3cc(C)cc(C)c3)n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is KFLGAYPSJUBYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-7-13(2)9-16(8-12)24-20(27)18-10-14(3)23-21(26-18)25-15-5-6-19(28-4)17(22)11-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-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-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109335958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).