2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide

C25H34ClN5O — CID 138377394

IUPAC2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CCCCC1)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1
InChIInChI=1S/C25H34ClN5O/c26-20-13-11-19(12-14-20)16-28-25-29-17-22(24(32)30-21-9-5-2-6-10-21)23(31-25)27-15-18-7-3-1-4-8-18/h11-14,17-18,21H,1-10,15-16H2,(H,30,32)(H2,27,28,29,31)
InChIKeyVDUUUJALBLHAKC-UHFFFAOYSA-N
MW456.03 g/mol
LogP5.80
Rot. Bonds8

About 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide

2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide (PubChem CID 138377394) has the molecular formula C25H34ClN5O and a molecular weight of 456.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide
PubChem CID138377394
Molecular FormulaC25H34ClN5O
Molecular Weight456.03 g/mol
Exact Mass455.25
IUPAC Name2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CCCCC1)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1
InChIInChI=1S/C25H34ClN5O/c26-20-13-11-19(12-14-20)16-28-25-29-17-22(24(32)30-21-9-5-2-6-10-21)23(31-25)27-15-18-7-3-1-4-8-18/h11-14,17-18,21H,1-10,15-16H2,(H,30,32)(H2,27,28,29,31)
InChIKeyVDUUUJALBLHAKC-UHFFFAOYSA-N
XLogP5.80
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
(7s)-7-Amino-N-[(4-Fluorophenyl)methyl]-8-Oxo-2,9,16,18,21-Pentaazabicyclo[15.3.1]henicosa-1(21),17,19-Triene-20-Carboxamide
CID 74538669
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 44592137
2-Cyclohexylamino-6-(2,6-dichlorophenyl)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327872
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442114
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclohexylmethyl)amide
CID 10364379
2-(3-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-(4-chlorobenzyl)amide
CID 10478467
2-Phenyl-pyrimidine-5-carboxylic acid benzylamide
CID 16043211
4-chloro-N-((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027411
N-butyl-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)nicotinamide
CID 45484671
3,5-dichloro-N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)benzamide
CID 45485063
(2-(4-Chlorophenylamino)pyrimidin-5-yl)(3-methylpiperidin-1-yl)methanone
CID 46226043

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide (CID 138377394) is 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide is O=C(NC1CCCCC1)c1cnc(NCc2ccc(Cl)cc2)nc1NCC1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide?
The InChIKey is VDUUUJALBLHAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O/c26-20-13-11-19(12-14-20)16-28-25-29-17-22(24(32)30-21-9-5-2-6-10-21)23(31-25)27-15-18-7-3-1-4-8-18/h11-14,17-18,21H,1-10,15-16H2,(H,30,32)(H2,27,28,29,31).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide?
2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide has a molecular weight of 456.03 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-(cyclohexylmethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 138377394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).