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

C20H24FN3O2 — CID 118740329

IUPAC4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cc(F)ccc2C(=O)O)nc(C2CCCCN2C(C)C)n1
InChIInChI=1S/C20H24FN3O2/c1-12(2)24-9-5-4-6-18(24)19-22-13(3)10-17(23-19)16-11-14(21)7-8-15(16)20(25)26/h7-8,10-12,18H,4-6,9H2,1-3H3,(H,25,26)
InChIKeyUWIARFWMPUVZBM-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.22
Rot. Bonds4

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

4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 118740329) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
PubChem CID118740329
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cc(F)ccc2C(=O)O)nc(C2CCCCN2C(C)C)n1
InChIInChI=1S/C20H24FN3O2/c1-12(2)24-9-5-4-6-18(24)19-22-13(3)10-17(23-19)16-11-14(21)7-8-15(16)20(25)26/h7-8,10-12,18H,4-6,9H2,1-3H3,(H,25,26)
InChIKeyUWIARFWMPUVZBM-UHFFFAOYSA-N
XLogP4.22
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
4-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440660
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-{[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
US9969726, Example 116
CID 118577130
US9969726, Example 86
CID 118577435
US9969726, Example 104
CID 118586361
US9969726, Example 92
CID 118586364
US9969726, Example 97
CID 118586367

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid (CID 118740329) is 4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2cc(F)ccc2C(=O)O)nc(C2CCCCN2C(C)C)n1.
What is the InChIKey of 4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is UWIARFWMPUVZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-12(2)24-9-5-4-6-18(24)19-22-13(3)10-17(23-19)16-11-14(21)7-8-15(16)20(25)26/h7-8,10-12,18H,4-6,9H2,1-3H3,(H,25,26).
What are the key properties of 4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid?
4-fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 357.43 g/mol, XLogP of 4.22, 4 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-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).