N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

C31H38N4O — CID 91394765

IUPACN-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCCc1nc(N2CCC(C)CC2)nc(C2(c3ccccc3)CCCC2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C31H38N4O/c1-3-26-27(29(36)32-22-24-12-6-4-7-13-24)28(34-30(33-26)35-20-16-23(2)17-21-35)31(18-10-11-19-31)25-14-8-5-9-15-25/h4-9,12-15,23H,3,10-11,16-22H2,1-2H3,(H,32,36)
InChIKeyQVXADOZSUTYNIS-UHFFFAOYSA-N
MW482.67 g/mol
LogP6.07
Rot. Bonds7

About N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (PubChem CID 91394765) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
PubChem CID91394765
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC NameN-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCCc1nc(N2CCC(C)CC2)nc(C2(c3ccccc3)CCCC2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C31H38N4O/c1-3-26-27(29(36)32-22-24-12-6-4-7-13-24)28(34-30(33-26)35-20-16-23(2)17-21-35)31(18-10-11-19-31)25-14-8-5-9-15-25/h4-9,12-15,23H,3,10-11,16-22H2,1-2H3,(H,32,36)
InChIKeyQVXADOZSUTYNIS-UHFFFAOYSA-N
XLogP6.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (CID 91394765) is N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is CCc1nc(N2CCC(C)CC2)nc(C2(c3ccccc3)CCCC2)c1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The InChIKey is QVXADOZSUTYNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O/c1-3-26-27(29(36)32-22-24-12-6-4-7-13-24)28(34-30(33-26)35-20-16-23(2)17-21-35)31(18-10-11-19-31)25-14-8-5-9-15-25/h4-9,12-15,23H,3,10-11,16-22H2,1-2H3,(H,32,36).
What are the key properties of N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide has a molecular weight of 482.67 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-ethyl-2-(4-methylpiperidin-1-yl)-6-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 91394765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).