N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

C29H32Cl2N4O — CID 11584458

IUPACN-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCC1CCCN(c2ncc(C(=O)NCc3ccc(Cl)c(Cl)c3)c(C3(c4ccccc4)CCCC3)n2)C1
InChIInChI=1S/C29H32Cl2N4O/c1-20-8-7-15-35(19-20)28-33-18-23(27(36)32-17-21-11-12-24(30)25(31)16-21)26(34-28)29(13-5-6-14-29)22-9-3-2-4-10-22/h2-4,9-12,16,18,20H,5-8,13-15,17,19H2,1H3,(H,32,36)
InChIKeyDYOAESKUIMWUFZ-UHFFFAOYSA-N
MW523.51 g/mol
LogP6.81
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (PubChem CID 11584458) has the molecular formula C29H32Cl2N4O and a molecular weight of 523.51 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
PubChem CID11584458
Molecular FormulaC29H32Cl2N4O
Molecular Weight523.51 g/mol
Exact Mass522.20
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCC1CCCN(c2ncc(C(=O)NCc3ccc(Cl)c(Cl)c3)c(C3(c4ccccc4)CCCC3)n2)C1
InChIInChI=1S/C29H32Cl2N4O/c1-20-8-7-15-35(19-20)28-33-18-23(27(36)32-17-21-11-12-24(30)25(31)16-21)26(34-28)29(13-5-6-14-29)22-9-3-2-4-10-22/h2-4,9-12,16,18,20H,5-8,13-15,17,19H2,1H3,(H,32,36)
InChIKeyDYOAESKUIMWUFZ-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-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90802668
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11692158
N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11496205
N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90910419
N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 160560961
N-[(4-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257604
4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 91596372
N-benzyl-5-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109187875
N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257408
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (CID 11584458) is N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is CC1CCCN(c2ncc(C(=O)NCc3ccc(Cl)c(Cl)c3)c(C3(c4ccccc4)CCCC3)n2)C1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The InChIKey is DYOAESKUIMWUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O/c1-20-8-7-15-35(19-20)28-33-18-23(27(36)32-17-21-11-12-24(30)25(31)16-21)26(34-28)29(13-5-6-14-29)22-9-3-2-4-10-22/h2-4,9-12,16,18,20H,5-8,13-15,17,19H2,1H3,(H,32,36).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-2-(3-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-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 11584458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).