2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide

C21H21ClN4O — CID 109257723

IUPAC2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cnc(NCc3ccc(Cl)cc3)nc2)c(C)c1
InChIInChI=1S/C21H21ClN4O/c1-13-8-14(2)19(15(3)9-13)26-20(27)17-11-24-21(25-12-17)23-10-16-4-6-18(22)7-5-16/h4-9,11-12H,10H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyBBHGRENILJSDKT-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.92
Rot. Bonds5

About 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide

2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide (PubChem CID 109257723) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
PubChem CID109257723
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cnc(NCc3ccc(Cl)cc3)nc2)c(C)c1
InChIInChI=1S/C21H21ClN4O/c1-13-8-14(2)19(15(3)9-13)26-20(27)17-11-24-21(25-12-17)23-10-16-4-6-18(22)7-5-16/h4-9,11-12H,10H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyBBHGRENILJSDKT-UHFFFAOYSA-N
XLogP4.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259314
2-[(4-chlorophenyl)methylamino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109257713
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
N-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257733
2-(pentylamino)-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
CID 109263774
N-(2-chlorophenyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256282
2-[(4-chlorophenyl)methylamino]-N-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 109257738
N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109263556
2-(2,6-dimethylanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
CID 109267067
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
N-(2-chloro-4,6-dimethylphenyl)-6-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 109158060
N-(2-chloro-4,6-dimethylphenyl)-5-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232696

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide (CID 109257723) is 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide is Cc1cc(C)c(NC(=O)c2cnc(NCc3ccc(Cl)cc3)nc2)c(C)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide?
The InChIKey is BBHGRENILJSDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13-8-14(2)19(15(3)9-13)26-20(27)17-11-24-21(25-12-17)23-10-16-4-6-18(22)7-5-16/h4-9,11-12H,10H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide?
2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109257723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).