4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid

C20H25N3O2 — CID 118741493

IUPAC4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(C(C)C)C2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-10-4-5-17(12-23)19-21-14(3)11-18(22-19)15-6-8-16(9-7-15)20(24)25/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,25)
InChIKeyGOAOXOWRJXCDTK-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.74
Rot. Bonds4

About 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid

4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 118741493) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID118741493
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(C(C)C)C2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-10-4-5-17(12-23)19-21-14(3)11-18(22-19)15-6-8-16(9-7-15)20(24)25/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,25)
InChIKeyGOAOXOWRJXCDTK-UHFFFAOYSA-N
XLogP3.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 118741493) is 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(C(C)C)C2)n1.
What is the InChIKey of 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is GOAOXOWRJXCDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)23-10-4-5-17(12-23)19-21-14(3)11-18(22-19)15-6-8-16(9-7-15)20(24)25/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118741493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).