2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid

C20H25N3O2 — CID 118741461

IUPAC2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cc(-c3ccccc3C(=O)O)ncn2)CC1
InChIInChI=1S/C20H25N3O2/c1-14(2)23-9-7-15(8-10-23)11-16-12-19(22-13-21-16)17-5-3-4-6-18(17)20(24)25/h3-6,12-15H,7-11H2,1-2H3,(H,24,25)
InChIKeyQHJOPNVYHMQQLX-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.50
Rot. Bonds5

About 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid

2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid (PubChem CID 118741461) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid
PubChem CID118741461
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cc(-c3ccccc3C(=O)O)ncn2)CC1
InChIInChI=1S/C20H25N3O2/c1-14(2)23-9-7-15(8-10-23)11-16-12-19(22-13-21-16)17-5-3-4-6-18(17)20(24)25/h3-6,12-15H,7-11H2,1-2H3,(H,24,25)
InChIKeyQHJOPNVYHMQQLX-UHFFFAOYSA-N
XLogP3.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid 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 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid (CID 118741461) is 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid is CC(C)N1CCC(Cc2cc(-c3ccccc3C(=O)O)ncn2)CC1.
What is the InChIKey of 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is QHJOPNVYHMQQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14(2)23-9-7-15(8-10-23)11-16-12-19(22-13-21-16)17-5-3-4-6-18(17)20(24)25/h3-6,12-15H,7-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid?
2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118741461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).