4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide

C28H29Cl3N4O — CID 91199087

IUPAC4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1cnc(NC2CCCC2)nc1C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C28H29Cl3N4O/c29-20-11-8-19(9-12-20)28(13-3-4-14-28)25-23(17-33-27(35-25)34-22-5-1-2-6-22)26(36)32-16-18-7-10-21(30)15-24(18)31/h7-12,15,17,22H,1-6,13-14,16H2,(H,32,36)(H,33,34,35)
InChIKeyOADSUVQCTSMKFP-UHFFFAOYSA-N
MW543.93 g/mol
LogP7.58
Rot. Bonds7

About 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide

4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 91199087) has the molecular formula C28H29Cl3N4O and a molecular weight of 543.93 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide
PubChem CID91199087
Molecular FormulaC28H29Cl3N4O
Molecular Weight543.93 g/mol
Exact Mass542.14
IUPAC Name4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1cnc(NC2CCCC2)nc1C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C28H29Cl3N4O/c29-20-11-8-19(9-12-20)28(13-3-4-14-28)25-23(17-33-27(35-25)34-22-5-1-2-6-22)26(36)32-16-18-7-10-21(30)15-24(18)31/h7-12,15,17,22H,1-6,13-14,16H2,(H,32,36)(H,33,34,35)
InChIKeyOADSUVQCTSMKFP-UHFFFAOYSA-N
XLogP7.58
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.93
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 91291757
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11692158
4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 91258205
N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11627381
4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 91596372
N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide
CID 91490552
5-chloro-N-[(2,4-dichlorophenyl)methyl]pyrazine-2-carboxamide
CID 71655570
N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 90887212
3-chloro-N-[(2,4-dichlorophenyl)methyl]pyridazine-4-carboxamide
CID 22992257
1-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 43317354
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
2-(cyclohexylamino)-N-(2,5-dichlorophenyl)pyrimidine-5-carboxamide
CID 109250627

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide (CID 91199087) is 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1cnc(NC2CCCC2)nc1C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is OADSUVQCTSMKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N4O/c29-20-11-8-19(9-12-20)28(13-3-4-14-28)25-23(17-33-27(35-25)34-22-5-1-2-6-22)26(36)32-16-18-7-10-21(30)15-24(18)31/h7-12,15,17,22H,1-6,13-14,16H2,(H,32,36)(H,33,34,35).
What are the key properties of 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide?
4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 543.93 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91199087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).