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

C18H21N3O2 — CID 118740333

IUPAC2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)nc(C2CCCN(C)C2)n1
InChIInChI=1S/C18H21N3O2/c1-12-10-16(14-7-3-4-8-15(14)18(22)23)20-17(19-12)13-6-5-9-21(2)11-13/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H,22,23)
InChIKeyKAEXYIUCGVZNQT-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.96
Rot. Bonds3

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

2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 118740333) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID118740333
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)nc(C2CCCN(C)C2)n1
InChIInChI=1S/C18H21N3O2/c1-12-10-16(14-7-3-4-8-15(14)18(22)23)20-17(19-12)13-6-5-9-21(2)11-13/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H,22,23)
InChIKeyKAEXYIUCGVZNQT-UHFFFAOYSA-N
XLogP2.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 118740333) is 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2ccccc2C(=O)O)nc(C2CCCN(C)C2)n1.
What is the InChIKey of 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is KAEXYIUCGVZNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-10-16(14-7-3-4-8-15(14)18(22)23)20-17(19-12)13-6-5-9-21(2)11-13/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).