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

C18H20FN3O2 — CID 118740314

IUPAC4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cc(F)ccc2C(=O)O)nc(C2CCCN(C)C2)n1
InChIInChI=1S/C18H20FN3O2/c1-11-8-16(15-9-13(19)5-6-14(15)18(23)24)21-17(20-11)12-4-3-7-22(2)10-12/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,23,24)
InChIKeySGMXODHGGVKICS-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.10
Rot. Bonds3

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

4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 118740314) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID118740314
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cc(F)ccc2C(=O)O)nc(C2CCCN(C)C2)n1
InChIInChI=1S/C18H20FN3O2/c1-11-8-16(15-9-13(19)5-6-14(15)18(23)24)21-17(20-11)12-4-3-7-22(2)10-12/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,23,24)
InChIKeySGMXODHGGVKICS-UHFFFAOYSA-N
XLogP3.10
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Piperidin-1-yl)quinoline-4-carboxylic acid
CID 230593
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
4'-[[[5,6,7,8-Tetrahydro-2-(trifluoromethyl)-4-quinazolinyl]amino]methyl][1,1'-biphenyl]-2-carboxylic acid
CID 9846535
2-(4-(2-Trifluoromethylphenyl)piperidine-1-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 118053650
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid
CID 118674788
US10946019, Example 3
CID 129051973
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 118740314) is 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2cc(F)ccc2C(=O)O)nc(C2CCCN(C)C2)n1.
What is the InChIKey of 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is SGMXODHGGVKICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-11-8-16(15-9-13(19)5-6-14(15)18(23)24)21-17(20-11)12-4-3-7-22(2)10-12/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,23,24).
What are the key properties of 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 329.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).