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

C13H12FN3O4 — CID 63810918

IUPAC1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2cc(F)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C13H12FN3O4/c1-2-15-6-5-12(18)16(13(15)19)8-9-7-10(14)3-4-11(9)17(20)21/h3-7H,2,8H2,1H3
InChIKeyNDMVWQAPTSBHEF-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.13
Rot. Bonds4

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

1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 63810918) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
PubChem CID63810918
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2cc(F)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C13H12FN3O4/c1-2-15-6-5-12(18)16(13(15)19)8-9-7-10(14)3-4-11(9)17(20)21/h3-7H,2,8H2,1H3
InChIKeyNDMVWQAPTSBHEF-UHFFFAOYSA-N
XLogP1.13
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(5E)-1-methyl-5-[(2E)-3-(2-nitrophenyl)prop-2-enylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2201779
7,23-Diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide
CID 122191091
(E)-N-benzyl-3-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 156018825
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118689458
1,3(2H,4H)-Pyrimidinedipentanaminium, N,N,N',N'-tetraethyl-6-methyl-N,N'-bis((2-nitrophenyl)methyl)-2,4-dioxo-, dibromide
CID 25211256
1,3-Bis[5(Diethyl-O-Nitrobenzylammonium)pentyl]-6-Methyluracil
CID 10372410
(E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
CID 890492
1,3-Dimethyl-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 319887
1,3-Dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2319832
[3-(3-Nitro-benzyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-acetic acid
CID 10804501

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione (CID 63810918) is 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione is CCn1ccc(=O)n(Cc2cc(F)ccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is NDMVWQAPTSBHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-2-15-6-5-12(18)16(13(15)19)8-9-7-10(14)3-4-11(9)17(20)21/h3-7H,2,8H2,1H3.
What are the key properties of 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione?
1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 293.25 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 63810918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).