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

C20H25N3O2 — CID 110112144

IUPAC3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)cc(C2CCCN(C(C)C)C2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-9-5-8-17(12-23)19-11-18(21-14(3)22-19)15-6-4-7-16(10-15)20(24)25/h4,6-7,10-11,13,17H,5,8-9,12H2,1-3H3,(H,24,25)
InChIKeyVKTVUYDYWZEUNS-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.74
Rot. Bonds4

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

3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 110112144) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID110112144
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)cc(C2CCCN(C(C)C)C2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-9-5-8-17(12-23)19-11-18(21-14(3)22-19)15-6-4-7-16(10-15)20(24)25/h4,6-7,10-11,13,17H,5,8-9,12H2,1-3H3,(H,24,25)
InChIKeyVKTVUYDYWZEUNS-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-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 110112144) is 3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)cc(C2CCCN(C(C)C)C2)n1.
What is the InChIKey of 3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is VKTVUYDYWZEUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)23-9-5-8-17(12-23)19-11-18(21-14(3)22-19)15-6-4-7-16(10-15)20(24)25/h4,6-7,10-11,13,17H,5,8-9,12H2,1-3H3,(H,24,25).
What are the key properties of 3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
3-[2-methyl-6-(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 3-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110112144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).