N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide

C26H30ClN5O — CID 138377408

IUPACN-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide
SMILESCN(c1nc(NCc2ccc(Cl)cc2)ncc1C(=O)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C26H30ClN5O/c1-32(22-10-6-3-7-11-22)24-23(25(33)28-16-19-8-4-2-5-9-19)18-30-26(31-24)29-17-20-12-14-21(27)15-13-20/h2,4-5,8-9,12-15,18,22H,3,6-7,10-11,16-17H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyKEOLBHBRWLDBRD-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.44
Rot. Bonds8

About N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide

N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide (PubChem CID 138377408) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide
PubChem CID138377408
Molecular FormulaC26H30ClN5O
Molecular Weight464.01 g/mol
Exact Mass463.21
IUPAC NameN-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide
SMILESCN(c1nc(NCc2ccc(Cl)cc2)ncc1C(=O)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C26H30ClN5O/c1-32(22-10-6-3-7-11-22)24-23(25(33)28-16-19-8-4-2-5-9-19)18-30-26(31-24)29-17-20-12-14-21(27)15-13-20/h2,4-5,8-9,12-15,18,22H,3,6-7,10-11,16-17H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyKEOLBHBRWLDBRD-UHFFFAOYSA-N
XLogP5.44
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
(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-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-(4-chlorobenzyl)amide
CID 10478467
2-[3-(4-Chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11269073
N-benzyl-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)nicotinamide
CID 11497512
2-Phenyl-pyrimidine-5-carboxylic acid benzylamide
CID 16043211
4-chloro-N-((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027411
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-methylnicotinamide
CID 45101498
N-butyl-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)nicotinamide
CID 45484671

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide (CID 138377408) is N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide is CN(c1nc(NCc2ccc(Cl)cc2)ncc1C(=O)NCc1ccccc1)C1CCCCC1.
What is the InChIKey of N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide?
The InChIKey is KEOLBHBRWLDBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O/c1-32(22-10-6-3-7-11-22)24-23(25(33)28-16-19-8-4-2-5-9-19)18-30-26(31-24)29-17-20-12-14-21(27)15-13-20/h2,4-5,8-9,12-15,18,22H,3,6-7,10-11,16-17H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide?
N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138377408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).