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

C20H25N3O2 — CID 110112158

IUPAC3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)nc(C2CCN(C(C)C)CC2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-9-7-15(8-10-23)19-21-14(3)11-18(22-19)16-5-4-6-17(12-16)20(24)25/h4-6,11-13,15H,7-10H2,1-3H3,(H,24,25)
InChIKeyPBUAPNPLXQJUEZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.74
Rot. Bonds4

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

3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 110112158) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
PubChem CID110112158
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)nc(C2CCN(C(C)C)CC2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-9-7-15(8-10-23)19-21-14(3)11-18(22-19)16-5-4-6-17(12-16)20(24)25/h4-6,11-13,15H,7-10H2,1-3H3,(H,24,25)
InChIKeyPBUAPNPLXQJUEZ-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 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid (CID 110112158) is 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)nc(C2CCN(C(C)C)CC2)n1.
What is the InChIKey of 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is PBUAPNPLXQJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)23-9-7-15(8-10-23)19-21-14(3)11-18(22-19)16-5-4-6-17(12-16)20(24)25/h4-6,11-13,15H,7-10H2,1-3H3,(H,24,25).
What are the key properties of 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid?
3-[6-methyl-2-(1-propan-2-ylpiperidin-4-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 3-[6-methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110112158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).