N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

C29H32Cl2N4O — CID 11692158

IUPACN-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCC1CCN(c2ncc(C(=O)NCc3ccc(Cl)cc3Cl)c(C3(c4ccccc4)CCCC3)n2)CC1
InChIInChI=1S/C29H32Cl2N4O/c1-20-11-15-35(16-12-20)28-33-19-24(27(36)32-18-21-9-10-23(30)17-25(21)31)26(34-28)29(13-5-6-14-29)22-7-3-2-4-8-22/h2-4,7-10,17,19-20H,5-6,11-16,18H2,1H3,(H,32,36)
InChIKeyDGDKRMGEQAAGNL-UHFFFAOYSA-N
MW523.51 g/mol
LogP6.81
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (PubChem CID 11692158) has the molecular formula C29H32Cl2N4O and a molecular weight of 523.51 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
PubChem CID11692158
Molecular FormulaC29H32Cl2N4O
Molecular Weight523.51 g/mol
Exact Mass522.20
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCC1CCN(c2ncc(C(=O)NCc3ccc(Cl)cc3Cl)c(C3(c4ccccc4)CCCC3)n2)CC1
InChIInChI=1S/C29H32Cl2N4O/c1-20-11-15-35(16-12-20)28-33-19-24(27(36)32-18-21-9-10-23(30)17-25(21)31)26(34-28)29(13-5-6-14-29)22-7-3-2-4-8-22/h2-4,7-10,17,19-20H,5-6,11-16,18H2,1H3,(H,32,36)
InChIKeyDGDKRMGEQAAGNL-UHFFFAOYSA-N
XLogP6.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11627381
N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90910419
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-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11584458
N-[(2,4-dichlorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 91291757
4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide
CID 91199087
4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide
CID 91310974
N-benzyl-N-ethyl-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11518649
N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 90887212
4-[1-(4-chlorophenyl)cyclopentyl]-N-[1-(4-fluorophenyl)ethyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 91007516
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90802668
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone
CID 11627131

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (CID 11692158) is N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is CC1CCN(c2ncc(C(=O)NCc3ccc(Cl)cc3Cl)c(C3(c4ccccc4)CCCC3)n2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The InChIKey is DGDKRMGEQAAGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O/c1-20-11-15-35(16-12-20)28-33-19-24(27(36)32-18-21-9-10-23(30)17-25(21)31)26(34-28)29(13-5-6-14-29)22-7-3-2-4-8-22/h2-4,7-10,17,19-20H,5-6,11-16,18H2,1H3,(H,32,36).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 11692158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).