3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid

C20H15N3O5 — CID 133053646

IUPAC3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nn1cc(C(=O)c2ccccc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C20H15N3O5/c24-16(11-17(25)26)22-23-12-15(19(27)14-9-5-2-6-10-14)18(21-20(23)28)13-7-3-1-4-8-13/h1-10,12H,11H2,(H,22,24)(H,25,26)
InChIKeyYJSYBHVZFYSLSD-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.69
Rot. Bonds6

About 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid

3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid (PubChem CID 133053646) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid
PubChem CID133053646
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nn1cc(C(=O)c2ccccc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C20H15N3O5/c24-16(11-17(25)26)22-23-12-15(19(27)14-9-5-2-6-10-14)18(21-20(23)28)13-7-3-1-4-8-13/h1-10,12H,11H2,(H,22,24)(H,25,26)
InChIKeyYJSYBHVZFYSLSD-UHFFFAOYSA-N
XLogP1.69
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 10664365
5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one
CID 177437861
phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone
CID 72729258
[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-phenylmethanone
CID 12737865
phenyl-(2,4,6-triphenylpyrimidin-5-yl)methanone
CID 12782476
9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid
CID 10250660
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 981611
3-(4-benzoylphenyl)-3-oxopropanoic acid
CID 170886863
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
N-(4-hydroxyphenyl)-2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)acetamide
CID 177373845
diphenylmethanone
CID 3102
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41151832

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid (CID 133053646) is 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid is O=C(O)CC(=O)Nn1cc(C(=O)c2ccccc2)c(-c2ccccc2)nc1=O.
What is the InChIKey of 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid?
The InChIKey is YJSYBHVZFYSLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c24-16(11-17(25)26)22-23-12-15(19(27)14-9-5-2-6-10-14)18(21-20(23)28)13-7-3-1-4-8-13/h1-10,12H,11H2,(H,22,24)(H,25,26).
What are the key properties of 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid?
3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid has a molecular weight of 377.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzoyl-2-oxo-4-phenylpyrimidin-1-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 133053646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).