5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione

C14H12FN3O5 — CID 71969986

IUPAC5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2F)c(=O)n(C)c1=O
InChIInChI=1S/C14H12FN3O5/c1-8(19)11-7-17(14(21)16(2)13(11)20)6-9-3-4-10(18(22)23)5-12(9)15/h3-5,7H,6H2,1-2H3
InChIKeySTAXMUVEVOSJQC-UHFFFAOYSA-N
MW321.26 g/mol
LogP0.85
Rot. Bonds4

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

5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione (PubChem CID 71969986) has the molecular formula C14H12FN3O5 and a molecular weight of 321.26 g/mol. Its IUPAC name is 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione
PubChem CID71969986
Molecular FormulaC14H12FN3O5
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2F)c(=O)n(C)c1=O
InChIInChI=1S/C14H12FN3O5/c1-8(19)11-7-17(14(21)16(2)13(11)20)6-9-3-4-10(18(22)23)5-12(9)15/h3-5,7H,6H2,1-2H3
InChIKeySTAXMUVEVOSJQC-UHFFFAOYSA-N
XLogP0.85
TPSA104.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione (CID 71969986) is 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione is CC(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2F)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is STAXMUVEVOSJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O5/c1-8(19)11-7-17(14(21)16(2)13(11)20)6-9-3-4-10(18(22)23)5-12(9)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione?
5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 321.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[(2-fluoro-4-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 71969986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).