N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide

C21H26ClN5O — CID 46879349

IUPACN-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Cl)c2)nc(N2CCC(N3CCCC3)CC2)n1
InChIInChI=1S/C21H26ClN5O/c1-15-13-19(20(28)24-17-6-4-5-16(22)14-17)25-21(23-15)27-11-7-18(8-12-27)26-9-2-3-10-26/h4-6,13-14,18H,2-3,7-12H2,1H3,(H,24,28)
InChIKeyNLOAPLXRCGKEIZ-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.76
Rot. Bonds4

About N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide

N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide (PubChem CID 46879349) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide
PubChem CID46879349
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC NameN-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Cl)c2)nc(N2CCC(N3CCCC3)CC2)n1
InChIInChI=1S/C21H26ClN5O/c1-15-13-19(20(28)24-17-6-4-5-16(22)14-17)25-21(23-15)27-11-7-18(8-12-27)26-9-2-3-10-26/h4-6,13-14,18H,2-3,7-12H2,1H3,(H,24,28)
InChIKeyNLOAPLXRCGKEIZ-UHFFFAOYSA-N
XLogP3.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide (CID 46879349) is N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(Cl)c2)nc(N2CCC(N3CCCC3)CC2)n1.
What is the InChIKey of N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is NLOAPLXRCGKEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-15-13-19(20(28)24-17-6-4-5-16(22)14-17)25-21(23-15)27-11-7-18(8-12-27)26-9-2-3-10-26/h4-6,13-14,18H,2-3,7-12H2,1H3,(H,24,28).
What are the key properties of N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide?
N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 399.93 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 46879349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).