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

C21H21ClN4O2 — CID 112849160

IUPACN-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(Nc3c(C)cccc3C)nc(C)n2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-12-6-5-7-13(2)20(12)26-19-11-17(23-14(3)24-19)21(27)25-15-8-9-18(28-4)16(22)10-15/h5-11H,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyPHRPNXOQDWUWRU-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.06
Rot. Bonds5

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

N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 112849160) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID112849160
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(Nc3c(C)cccc3C)nc(C)n2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-12-6-5-7-13(2)20(12)26-19-11-17(23-14(3)24-19)21(27)25-15-8-9-18(28-4)16(22)10-15/h5-11H,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyPHRPNXOQDWUWRU-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)-6-(2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850388
N-(3-chloro-4-methoxyphenyl)-6-(3-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112850391
N-(3-chloro-4-methoxyphenyl)-6-(cyclopropylamino)-2-methylpyrimidine-4-carboxamide
CID 109360889
N-(2,6-dimethylphenyl)-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849207
N-(3-chloro-4-methoxyphenyl)-2-methoxy-3-methylbenzamide
CID 2993738
6-(2,6-difluoroanilino)-N-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849071
N-(3,4-dimethoxyphenyl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849092
6-(2,6-difluoroanilino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850600
N-(3,4-dimethoxyphenyl)-6-(2,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848932
6-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849211
6-(4-methoxyanilino)-N-(3-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850511
N-(3-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850101

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide (CID 112849160) is N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide is COc1ccc(NC(=O)c2cc(Nc3c(C)cccc3C)nc(C)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is PHRPNXOQDWUWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-6-5-7-13(2)20(12)26-19-11-17(23-14(3)24-19)21(27)25-15-8-9-18(28-4)16(22)10-15/h5-11H,1-4H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-6-(2,6-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-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112849160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).