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

C18H21N3O2 — CID 110112254

IUPAC2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)nc(C2CCCCN2C)n1
InChIInChI=1S/C18H21N3O2/c1-12-11-15(13-7-3-4-8-14(13)18(22)23)20-17(19-12)16-9-5-6-10-21(16)2/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,22,23)
InChIKeyPHVYKKHKKNGZMF-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.31
Rot. Bonds3

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

2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 110112254) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
PubChem CID110112254
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)nc(C2CCCCN2C)n1
InChIInChI=1S/C18H21N3O2/c1-12-11-15(13-7-3-4-8-14(13)18(22)23)20-17(19-12)16-9-5-6-10-21(16)2/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,22,23)
InChIKeyPHVYKKHKKNGZMF-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Piperidin-1-yl)quinoline-4-carboxylic acid
CID 230593
2-(1,8-Naphthyridin-2-yl)benzoic acid
CID 2761117
6-Methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 122182536
6-Methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 122182538
2-Cyclopentyl-4-pyrimidin-4-ylbenzoic acid
CID 164626365
2-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}benzoic acid
CID 2815240
2-[2-Amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 15983850
2-{2-[(2-Bromo-4-isopropyl-phenyl)-ethyl-amino]-6-methyl-pyrimidin-4-yl}-benzoic acid
CID 18691315
2-[2-Methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 71550097
US9969726, Example 92
CID 118586364
US9969726, Example 91
CID 118586373
3-[(4,6-Dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
CID 2736305

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid (CID 110112254) is 2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2ccccc2C(=O)O)nc(C2CCCCN2C)n1.
What is the InChIKey of 2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is PHVYKKHKKNGZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-11-15(13-7-3-4-8-14(13)18(22)23)20-17(19-12)16-9-5-6-10-21(16)2/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid?
2-[6-methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.31, 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-2-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110112254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).