N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide

C27H30Cl2FN5O — CID 91490552

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide
SMILESCN(C)CCNc1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(C2(c3ccc(F)cc3)CCCC2)n1
InChIInChI=1S/C27H30Cl2FN5O/c1-35(2)14-13-31-26-33-17-21(25(36)32-16-18-5-10-22(28)23(29)15-18)24(34-26)27(11-3-4-12-27)19-6-8-20(30)9-7-19/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyOIUVZRUDZBRJEE-UHFFFAOYSA-N
MW530.48 g/mol
LogP5.69
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide

N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide (PubChem CID 91490552) has the molecular formula C27H30Cl2FN5O and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide
PubChem CID91490552
Molecular FormulaC27H30Cl2FN5O
Molecular Weight530.48 g/mol
Exact Mass529.18
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide
SMILESCN(C)CCNc1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(C2(c3ccc(F)cc3)CCCC2)n1
InChIInChI=1S/C27H30Cl2FN5O/c1-35(2)14-13-31-26-33-17-21(25(36)32-16-18-5-10-22(28)23(29)15-18)24(34-26)27(11-3-4-12-27)19-6-8-20(30)9-7-19/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyOIUVZRUDZBRJEE-UHFFFAOYSA-N
XLogP5.69
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109252869
N-[(2,4-dichlorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 91291757
N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11584458
N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 90722722
4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide
CID 91199087
N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 90887212
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
CID 163327159
4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 91258205
4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 91596372
N-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-fluorobenzamide
CID 110441661
2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid
CID 22674292
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide (CID 91490552) is N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide is CN(C)CCNc1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(C2(c3ccc(F)cc3)CCCC2)n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide?
The InChIKey is OIUVZRUDZBRJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2FN5O/c1-35(2)14-13-31-26-33-17-21(25(36)32-16-18-5-10-22(28)23(29)15-18)24(34-26)27(11-3-4-12-27)19-6-8-20(30)9-7-19/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide has a molecular weight of 530.48 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[2-(dimethylamino)ethylamino]-4-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91490552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).