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

C13H12FN3O3 — CID 885507

IUPAC5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESC/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H12FN3O3/c1-7(15-9-5-3-8(14)4-6-9)10-11(18)16-13(20)17(2)12(10)19/h3-6,19H,1-2H3,(H,16,18,20)/b15-7+
InChIKeyBHEMCTVEXGBABP-VIZOYTHASA-N
MW277.25 g/mol
LogP1.06
Rot. Bonds2

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

5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 885507) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
PubChem CID885507
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESC/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H12FN3O3/c1-7(15-9-5-3-8(14)4-6-9)10-11(18)16-13(20)17(2)12(10)19/h3-6,19H,1-2H3,(H,16,18,20)/b15-7+
InChIKeyBHEMCTVEXGBABP-VIZOYTHASA-N
XLogP1.06
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 885507) is 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione is C/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The InChIKey is BHEMCTVEXGBABP-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-7(15-9-5-3-8(14)4-6-9)10-11(18)16-13(20)17(2)12(10)19/h3-6,19H,1-2H3,(H,16,18,20)/b15-7+.
What are the key properties of 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 277.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 885507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).