9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid

C25H28N2O3 — CID 10250660

IUPAC9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1cc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C25H28N2O3/c28-23(29)17-11-3-1-2-4-12-18-27-19-22(20-13-7-5-8-14-20)24(26-25(27)30)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29)
InChIKeyAQOVWACWKGWMMS-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.39
Rot. Bonds11

About 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid

9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid (PubChem CID 10250660) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid.

Molecular Properties

Compound Name9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid
PubChem CID10250660
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1cc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C25H28N2O3/c28-23(29)17-11-3-1-2-4-12-18-27-19-22(20-13-7-5-8-14-20)24(26-25(27)30)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29)
InChIKeyAQOVWACWKGWMMS-UHFFFAOYSA-N
XLogP5.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(4,5-diphenyltriazol-2-yl)heptanoic acid
CID 71344331
9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid
CID 18987252
7-(2,4,5-triphenylimidazol-1-yl)heptanoic acid
CID 22916430
9-(4,5-diphenylpyrazol-1-yl)nonanoic acid
CID 10452166
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid
CID 10949227
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
CID 15725723
7-(4-phenylquinolin-2-yl)heptanoic acid
CID 10065423
methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
CID 15125646
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid
CID 68581358

Frequently Asked Questions

What is the IUPAC name of 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid?
The IUPAC name of 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid (CID 10250660) is 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid.
What is the SMILES notation for 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid?
The canonical SMILES for 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid is O=C(O)CCCCCCCCn1cc(-c2ccccc2)c(-c2ccccc2)nc1=O.
What is the InChIKey of 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid?
The InChIKey is AQOVWACWKGWMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-23(29)17-11-3-1-2-4-12-18-27-19-22(20-13-7-5-8-14-20)24(26-25(27)30)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29).
What are the key properties of 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid?
9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid is sourced from PubChem (CID 10250660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).