5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one

C25H20FN3O2 — CID 170789355

IUPAC5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one
SMILESCC(=O)Cn1c(-c2ccccc2)ncc(Nc2cccc(-c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C25H20FN3O2/c1-17(30)16-29-24(19-6-3-2-4-7-19)27-15-23(25(29)31)28-22-9-5-8-20(14-22)18-10-12-21(26)13-11-18/h2-15,28H,16H2,1H3
InChIKeyRXYUERMLPCPXDP-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.05
Rot. Bonds6

About 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one

5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one (PubChem CID 170789355) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one
PubChem CID170789355
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one
SMILESCC(=O)Cn1c(-c2ccccc2)ncc(Nc2cccc(-c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C25H20FN3O2/c1-17(30)16-29-24(19-6-3-2-4-7-19)27-15-23(25(29)31)28-22-9-5-8-20(14-22)18-10-12-21(26)13-11-18/h2-15,28H,16H2,1H3
InChIKeyRXYUERMLPCPXDP-UHFFFAOYSA-N
XLogP5.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-oxopropyl)-2-phenyl-5-(3-phenylanilino)pyrimidin-4-one
CID 170789543
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
N-[1-(2-amino-2-oxoethyl)-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-3-phenylpropanamide
CID 18725852
1-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
CID 53040197
N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 67318480
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium
CID 59601424
[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamic acid
CID 91112338
2-[5-[[3-fluoro-4-(3-methoxyphenyl)benzoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 175993533
1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040208

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one?
The IUPAC name of 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one (CID 170789355) is 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one.
What is the SMILES notation for 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one?
The canonical SMILES for 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one is CC(=O)Cn1c(-c2ccccc2)ncc(Nc2cccc(-c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one?
The InChIKey is RXYUERMLPCPXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-17(30)16-29-24(19-6-3-2-4-7-19)27-15-23(25(29)31)28-22-9-5-8-20(14-22)18-10-12-21(26)13-11-18/h2-15,28H,16H2,1H3.
What are the key properties of 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one?
5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one has a molecular weight of 413.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one is sourced from PubChem (CID 170789355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).