2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid

C24H24ClN3O2 — CID 175659320

IUPAC2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1
InChIInChI=1S/C24H24ClN3O2/c25-20-8-4-7-19(14-20)15-22-21(23(29)30)16-26-24(27-22)28-11-9-18(10-12-28)13-17-5-2-1-3-6-17/h1-8,14,16,18H,9-13,15H2,(H,29,30)
InChIKeyOKZZFIJQRFCJSF-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.88
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid

2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 175659320) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid
PubChem CID175659320
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1
InChIInChI=1S/C24H24ClN3O2/c25-20-8-4-7-19(14-20)15-22-21(23(29)30)16-26-24(27-22)28-11-9-18(10-12-28)13-17-5-2-1-3-6-17/h1-8,14,16,18H,9-13,15H2,(H,29,30)
InChIKeyOKZZFIJQRFCJSF-UHFFFAOYSA-N
XLogP4.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid
CID 175662057
4-(4-benzylpiperidin-1-yl)-2-phenylpyrimidine-5-carboxylic acid
CID 42670559
4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 75538620
5-(4-benzylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 82535114
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone
CID 109264112
2-(4-benzylpiperidin-1-yl)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249597
4-(4-benzylpiperidin-1-yl)-2-chloropyridine
CID 102824003
[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297729
3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135460700
5-(4-benzylpiperidin-1-yl)-3-chloropyridazine
CID 114478453
2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
CID 110161710

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid (CID 175659320) is 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is OKZZFIJQRFCJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-20-8-4-7-19(14-20)15-22-21(23(29)30)16-26-24(27-22)28-11-9-18(10-12-28)13-17-5-2-1-3-6-17/h1-8,14,16,18H,9-13,15H2,(H,29,30).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid?
2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 421.93 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175659320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).