4-(2-phenylpyrimidin-4-yl)benzoic acid

C17H12N2O2 — CID 11637659

IUPAC4-(2-phenylpyrimidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H12N2O2/c20-17(21)14-8-6-12(7-9-14)15-10-11-18-16(19-15)13-4-2-1-3-5-13/h1-11H,(H,20,21)
InChIKeyRDTBFGCBKOWNNZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.51
Rot. Bonds3

About 4-(2-phenylpyrimidin-4-yl)benzoic acid

4-(2-phenylpyrimidin-4-yl)benzoic acid (PubChem CID 11637659) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(2-phenylpyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-phenylpyrimidin-4-yl)benzoic acid
PubChem CID11637659
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name4-(2-phenylpyrimidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H12N2O2/c20-17(21)14-8-6-12(7-9-14)15-10-11-18-16(19-15)13-4-2-1-3-5-13/h1-11H,(H,20,21)
InChIKeyRDTBFGCBKOWNNZ-UHFFFAOYSA-N
XLogP3.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531
2,4-diphenylpyrimidine;yttrium
CID 59738567
3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 11523191
4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
CID 143556777
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
2,4-diphenylpyrimidine;triphenylene
CID 175536318
ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid
CID 143218295
4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
CID 11493928
4-pyrimidin-2-ylbenzoic acid;hydrochloride
CID 45117414
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466
2-phenyl-4-[4-[4-(6-phenylpyrimidin-4-yl)phenyl]phenyl]pyrimidine
CID 155006921
4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid
CID 121285164

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylpyrimidin-4-yl)benzoic acid?
The IUPAC name of 4-(2-phenylpyrimidin-4-yl)benzoic acid (CID 11637659) is 4-(2-phenylpyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 4-(2-phenylpyrimidin-4-yl)benzoic acid?
The canonical SMILES for 4-(2-phenylpyrimidin-4-yl)benzoic acid is O=C(O)c1ccc(-c2ccnc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(2-phenylpyrimidin-4-yl)benzoic acid?
The InChIKey is RDTBFGCBKOWNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c20-17(21)14-8-6-12(7-9-14)15-10-11-18-16(19-15)13-4-2-1-3-5-13/h1-11H,(H,20,21).
What are the key properties of 4-(2-phenylpyrimidin-4-yl)benzoic acid?
4-(2-phenylpyrimidin-4-yl)benzoic acid has a molecular weight of 276.30 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylpyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 11637659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).