5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

C20H15F4N3O3 — CID 3349937

IUPAC5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc(F)cc1)c1c(O)n(-c2ccccc2C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C20H15F4N3O3/c1-11(25-10-12-6-8-13(21)9-7-12)16-17(28)26-19(30)27(18(16)29)15-5-3-2-4-14(15)20(22,23)24/h2-9,29H,10H2,1H3,(H,26,28,30)/b25-11+
InChIKeyZLUPDZDZLACBIV-OPEKNORGSA-N
MW421.35 g/mol
LogP3.40
Rot. Bonds4

About 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 3349937) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
PubChem CID3349937
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Name5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc(F)cc1)c1c(O)n(-c2ccccc2C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C20H15F4N3O3/c1-11(25-10-12-6-8-13(21)9-7-12)16-17(28)26-19(30)27(18(16)29)15-5-3-2-4-14(15)20(22,23)24/h2-9,29H,10H2,1H3,(H,26,28,30)/b25-11+
InChIKeyZLUPDZDZLACBIV-OPEKNORGSA-N
XLogP3.40
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.40
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)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 3349937) is 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is C/C(=N\Cc1ccc(F)cc1)c1c(O)n(-c2ccccc2C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The InChIKey is ZLUPDZDZLACBIV-OPEKNORGSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c1-11(25-10-12-6-8-13(21)9-7-12)16-17(28)26-19(30)27(18(16)29)15-5-3-2-4-14(15)20(22,23)24/h2-9,29H,10H2,1H3,(H,26,28,30)/b25-11+.
What are the key properties of 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 421.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3349937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).