2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide

C23H21FN4O4 — CID 15907963

IUPAC2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide
SMILESCC(=O)C(=O)C(Cc1cccc(F)c1)NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O
InChIInChI=1S/C23H21FN4O4/c1-14(29)21(31)19(11-15-6-5-9-17(24)10-15)27-20(30)13-28-22(16-7-3-2-4-8-16)26-12-18(25)23(28)32/h2-10,12,19H,11,13,25H2,1H3,(H,27,30)
InChIKeyGBDQCLULBAYVJH-UHFFFAOYSA-N
MW436.44 g/mol
LogP1.52
Rot. Bonds8

About 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide

2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide (PubChem CID 15907963) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide.

Molecular Properties

Compound Name2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide
PubChem CID15907963
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide
SMILESCC(=O)C(=O)C(Cc1cccc(F)c1)NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O
InChIInChI=1S/C23H21FN4O4/c1-14(29)21(31)19(11-15-6-5-9-17(24)10-15)27-20(30)13-28-22(16-7-3-2-4-8-16)26-12-18(25)23(28)32/h2-10,12,19H,11,13,25H2,1H3,(H,27,30)
InChIKeyGBDQCLULBAYVJH-UHFFFAOYSA-N
XLogP1.52
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide?
The IUPAC name of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide (CID 15907963) is 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide.
What is the SMILES notation for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide?
The canonical SMILES for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide is CC(=O)C(=O)C(Cc1cccc(F)c1)NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O.
What is the InChIKey of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide?
The InChIKey is GBDQCLULBAYVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-14(29)21(31)19(11-15-6-5-9-17(24)10-15)27-20(30)13-28-22(16-7-3-2-4-8-16)26-12-18(25)23(28)32/h2-10,12,19H,11,13,25H2,1H3,(H,27,30).
What are the key properties of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide?
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide has a molecular weight of 436.44 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide is sourced from PubChem (CID 15907963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).