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

C21H21ClN4O2 — CID 112849001

IUPACN-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cc(Nc2ccc(C)c(C)c2)nc(C)n1
InChIInChI=1S/C21H21ClN4O2/c1-12-5-7-16(9-13(12)2)25-20-11-18(23-14(3)24-20)21(27)26-17-10-15(22)6-8-19(17)28-4/h5-11H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyGKSDJMLFWARTIG-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.06
Rot. Bonds5

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

N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 112849001) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID112849001
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cc(Nc2ccc(C)c(C)c2)nc(C)n1
InChIInChI=1S/C21H21ClN4O2/c1-12-5-7-16(9-13(12)2)25-20-11-18(23-14(3)24-20)21(27)26-17-10-15(22)6-8-19(17)28-4/h5-11H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyGKSDJMLFWARTIG-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-(5-chloro-2-methoxyphenyl)-6-(2,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848921
6-(5-chloro-2-methoxyanilino)-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850402
6-(5-chloro-2-methoxyanilino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848881
6-(butylamino)-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109361667
6-(4-chloro-2-methylanilino)-N-(2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850264
N-(5-chloro-2-methoxyphenyl)-2-methyl-6-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109371506
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
6-(2,4-dimethylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848847
6-(4-chloroanilino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850129
N-(4-chlorophenyl)-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850162
N-butan-2-yl-6-(5-chloro-2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109362620
N-(3-chloro-4-methoxyphenyl)-6-(2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850388

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide (CID 112849001) is N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide is COc1ccc(Cl)cc1NC(=O)c1cc(Nc2ccc(C)c(C)c2)nc(C)n1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is GKSDJMLFWARTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-5-7-16(9-13(12)2)25-20-11-18(23-14(3)24-20)21(27)26-17-10-15(22)6-8-19(17)28-4/h5-11H,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-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-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112849001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).