N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide

C21H21ClN4O2 — CID 109335722

IUPACN-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C)nc(Nc3cc(C)ccc3C)n2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-12-5-6-13(2)17(9-12)25-21-23-14(3)10-18(26-21)20(27)24-15-7-8-19(28-4)16(22)11-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26)
InChIKeyDODMVSWXKOGVEB-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.06
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109335722) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109335722
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C)nc(Nc3cc(C)ccc3C)n2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-12-5-6-13(2)17(9-12)25-21-23-14(3)10-18(26-21)20(27)24-15-7-8-19(28-4)16(22)11-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26)
InChIKeyDODMVSWXKOGVEB-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-(2-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337395
N-(2,5-dimethylphenyl)-2-(2-methoxy-5-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109335777
2-(3,4-dimethoxyanilino)-N-(2,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335782
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109335636
2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335958
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336845
2-(5-chloro-2-methylanilino)-6-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109335156
2-(2-chloroanilino)-N-(2-methoxy-5-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336963
2-(2,5-dimethylanilino)-N-(4-ethoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335728
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylphenyl)urea
CID 108991326
N-(2,3-dimethylphenyl)-2-(2-methoxy-5-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336145
2-(5-chloro-2-methoxyanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337405

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide (CID 109335722) is N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide is COc1ccc(NC(=O)c2cc(C)nc(Nc3cc(C)ccc3C)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is DODMVSWXKOGVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-5-6-13(2)17(9-12)25-21-23-14(3)10-18(26-21)20(27)24-15-7-8-19(28-4)16(22)11-15/h5-11H,1-4H3,(H,24,27)(H,23,25,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-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 N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109335722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).