6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide

C21H21ClN4O2 — CID 112850197

IUPAC6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1cc(Nc2cccc(Cl)c2C)nc(C)n1
InChIInChI=1S/C21H21ClN4O2/c1-12-8-9-19(28-4)17(10-12)26-21(27)18-11-20(24-14(3)23-18)25-16-7-5-6-15(22)13(16)2/h5-11H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyPVSCOFQCBHVUNX-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.06
Rot. Bonds5

About 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide

6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112850197) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112850197
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1cc(Nc2cccc(Cl)c2C)nc(C)n1
InChIInChI=1S/C21H21ClN4O2/c1-12-8-9-19(28-4)17(10-12)26-21(27)18-11-20(24-14(3)23-18)25-16-7-5-6-15(22)13(16)2/h5-11H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyPVSCOFQCBHVUNX-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

6-(2,4-dimethylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848847
N-(5-chloro-2-methoxyphenyl)-6-(2,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848921
N-(2,6-dimethylphenyl)-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849207
6-(2-methoxy-5-methylanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 112849615
6-[(2-chlorophenyl)methylamino]-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109369995
N-(3-chloro-2-methylphenyl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850211
N-(2,5-dimethoxyphenyl)-6-(2,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848850
6-(5-chloro-2-methoxyanilino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848881
2-N-(2-chlorophenyl)-6-N-(2-methoxy-5-methylphenyl)pyridine-2,6-dicarboxamide
CID 109100814
N-(3-chloro-4-methoxyphenyl)-6-(2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850388
6-(2-methoxy-5-methylanilino)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 112850686
N-(3-chloro-2-methylphenyl)-N'-(2-methoxy-5-methylphenyl)propanediamide
CID 108955088

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide (CID 112850197) is 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide is COc1ccc(C)cc1NC(=O)c1cc(Nc2cccc(Cl)c2C)nc(C)n1.
What is the InChIKey of 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is PVSCOFQCBHVUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-8-9-19(28-4)17(10-12)26-21(27)18-11-20(24-14(3)23-18)25-16-7-5-6-15(22)13(16)2/h5-11H,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-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 6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112850197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).