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

C23H32ClN5O — CID 138377325

IUPACN-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNC(=O)c1cnc(NCc2ccc(Cl)cc2)nc1N(C)C1CCCCC1
InChIInChI=1S/C23H32ClN5O/c1-3-4-14-25-22(30)20-16-27-23(26-15-17-10-12-18(24)13-11-17)28-21(20)29(2)19-8-6-5-7-9-19/h10-13,16,19H,3-9,14-15H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyLZRBNFFFLNAIFK-UHFFFAOYSA-N
MW430.00 g/mol
LogP5.04
Rot. Bonds9

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

N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide (PubChem CID 138377325) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide
PubChem CID138377325
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC NameN-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNC(=O)c1cnc(NCc2ccc(Cl)cc2)nc1N(C)C1CCCCC1
InChIInChI=1S/C23H32ClN5O/c1-3-4-14-25-22(30)20-16-27-23(26-15-17-10-12-18(24)13-11-17)28-21(20)29(2)19-8-6-5-7-9-19/h10-13,16,19H,3-9,14-15H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyLZRBNFFFLNAIFK-UHFFFAOYSA-N
XLogP5.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.00
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
6-(2,6-dichlorophenyl)-2-(ethylamino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327869
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
6-(2,6-dichlorophenyl)-2-{[3-(diethylamino)propyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327876
(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-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 11569938
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 44592137
2-(butylamino)-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327871
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 benzylamide
CID 9931203

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide (CID 138377325) is N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide is CCCCNC(=O)c1cnc(NCc2ccc(Cl)cc2)nc1N(C)C1CCCCC1.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide?
The InChIKey is LZRBNFFFLNAIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O/c1-3-4-14-25-22(30)20-16-27-23(26-15-17-10-12-18(24)13-11-17)28-21(20)29(2)19-8-6-5-7-9-19/h10-13,16,19H,3-9,14-15H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide?
N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide has a molecular weight of 430.00 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methylamino]-4-[cyclohexyl(methyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138377325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).