3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid

C18H13FN2O2 — CID 11551310

IUPAC3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid
SMILESCc1cc(-c2ccc(F)cc2)nc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H13FN2O2/c1-11-9-16(12-5-7-15(19)8-6-12)21-17(20-11)13-3-2-4-14(10-13)18(22)23/h2-10H,1H3,(H,22,23)
InChIKeyIQPFKBGWGZUNMS-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.96
Rot. Bonds3

About 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid

3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid (PubChem CID 11551310) has the molecular formula C18H13FN2O2 and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid
PubChem CID11551310
Molecular FormulaC18H13FN2O2
Molecular Weight308.31 g/mol
Exact Mass308.10
IUPAC Name3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid
SMILESCc1cc(-c2ccc(F)cc2)nc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H13FN2O2/c1-11-9-16(12-5-7-15(19)8-6-12)21-17(20-11)13-3-2-4-14(10-13)18(22)23/h2-10H,1H3,(H,22,23)
InChIKeyIQPFKBGWGZUNMS-UHFFFAOYSA-N
XLogP3.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid (CID 11551310) is 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid is Cc1cc(-c2ccc(F)cc2)nc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid?
The InChIKey is IQPFKBGWGZUNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2/c1-11-9-16(12-5-7-15(19)8-6-12)21-17(20-11)13-3-2-4-14(10-13)18(22)23/h2-10H,1H3,(H,22,23).
What are the key properties of 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid?
3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid has a molecular weight of 308.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 11551310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).