1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C19H16FN3O3 — CID 3678194

IUPAC1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\c1ccc(F)cc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H16FN3O3/c1-12(21-15-9-7-14(20)8-10-15)16-17(24)22-19(26)23(18(16)25)11-13-5-3-2-4-6-13/h2-10,25H,11H2,1H3,(H,22,24,26)/b21-12+
InChIKeyFRORXBZZDULUPK-CIAFOILYSA-N
MW353.35 g/mol
LogP2.57
Rot. Bonds4

About 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3678194) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3678194
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\c1ccc(F)cc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H16FN3O3/c1-12(21-15-9-7-14(20)8-10-15)16-17(24)22-19(26)23(18(16)25)11-13-5-3-2-4-6-13/h2-10,25H,11H2,1H3,(H,22,24,26)/b21-12+
InChIKeyFRORXBZZDULUPK-CIAFOILYSA-N
XLogP2.57
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-5-[1-(2-dimethylamino-ethylamino)-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 935858
1,3-Dimethyl-5-[1-(3-trifluoromethyl-phenylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 1403133
1-allyl-5-{[(4-fluorophenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1908935
1,3-dimethyl-5-{[3-(trifluoromethyl)anilino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2308729
(5E)-5-[1-[4-(dimethylamino)anilino]propylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 4529300
(5E)-1-(4-fluorophenyl)-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135469945
(5E)-1-[(4-fluorophenyl)methyl]-5-[(2-phenylhydrazinyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 135538542
(5E)-3-benzyl-6-hydroxy-5-{[2-(pentafluorophenyl)hydrazinyl]methylidene}pyrimidine-2,4(3H,5H)-dione
CID 135485053
5-[[4-(Diethylamino)anilino]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 659624
5-(1-((4-fluorobenzyl)amino)ethylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 662520
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935
(5E)-1-allyl-5-[1-(phenethylamino)ethylidene]barbituric acid
CID 1388988

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3678194) is 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is C/C(=N\c1ccc(F)cc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is FRORXBZZDULUPK-CIAFOILYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-12(21-15-9-7-14(20)8-10-15)16-17(24)22-19(26)23(18(16)25)11-13-5-3-2-4-6-13/h2-10,25H,11H2,1H3,(H,22,24,26)/b21-12+.
What are the key properties of 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 353.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3678194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).