5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione

C11H8FN3O4 — CID 91623260

IUPAC5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(F)c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8FN3O4/c12-9-5-13-11(17)14(10(9)16)6-7-1-3-8(4-2-7)15(18)19/h1-5H,6H2,(H,13,17)
InChIKeyKEOPHUJLBKVBGG-UHFFFAOYSA-N
MW265.20 g/mol
LogP0.63
Rot. Bonds3

About 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione

5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 91623260) has the molecular formula C11H8FN3O4 and a molecular weight of 265.20 g/mol. Its IUPAC name is 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID91623260
Molecular FormulaC11H8FN3O4
Molecular Weight265.20 g/mol
Exact Mass265.05
IUPAC Name5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(F)c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8FN3O4/c12-9-5-13-11(17)14(10(9)16)6-7-1-3-8(4-2-7)15(18)19/h1-5H,6H2,(H,13,17)
InChIKeyKEOPHUJLBKVBGG-UHFFFAOYSA-N
XLogP0.63
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-Nitrobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-acetic acid
CID 10685984
5-fluoro-3-(4-nitrobenzyl)-1-tetrahydrofuran-2-ylpyrimidine-2,4(1H,3H)-dione
CID 3423151
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 890886
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118689458
[(4-Nitrophenyl)methyl]urea
CID 14906079
N-((Acryloylamino)(3-nitrophenyl)methyl)acrylamide
CID 2268704
6-(4-Nitrobenzyl)pyrimidine-2,4(1h,3h)-dione
CID 266415
6-[(4-nitrophenyl)methylamino]-1H-pyrimidine-2,4-dione
CID 309798
N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 2418804
2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide
CID 2496104
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-nitrobenzamide
CID 3108302
5-(4-Nitro-benzyl)-1H-pyrimidine-2,4-dione
CID 10083298

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 91623260) is 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(F)c(=O)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is KEOPHUJLBKVBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4/c12-9-5-13-11(17)14(10(9)16)6-7-1-3-8(4-2-7)15(18)19/h1-5H,6H2,(H,13,17).
What are the key properties of 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 265.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 91623260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).