1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C23H18F3N3O6 — CID 118099851

IUPAC1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)COC(=O)N4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O6/c1-12-13(4-3-5-17(12)23(24,25)26)9-29-19(30)16(20(31)32)10-28(21(29)33)15-6-7-18-14(8-15)11-35-22(34)27(18)2/h3-8,10H,9,11H2,1-2H3,(H,31,32)
InChIKeyLIVJBQOXESXMRL-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.16
Rot. Bonds4

About 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118099851) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118099851
Molecular FormulaC23H18F3N3O6
Molecular Weight489.41 g/mol
Exact Mass489.11
IUPAC Name1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)COC(=O)N4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O6/c1-12-13(4-3-5-17(12)23(24,25)26)9-29-19(30)16(20(31)32)10-28(21(29)33)15-6-7-18-14(8-15)11-35-22(34)27(18)2/h3-8,10H,9,11H2,1-2H3,(H,31,32)
InChIKeyLIVJBQOXESXMRL-UHFFFAOYSA-N
XLogP3.16
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118099851) is 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)COC(=O)N4C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is LIVJBQOXESXMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c1-12-13(4-3-5-17(12)23(24,25)26)9-29-19(30)16(20(31)32)10-28(21(29)33)15-6-7-18-14(8-15)11-35-22(34)27(18)2/h3-8,10H,9,11H2,1-2H3,(H,31,32).
What are the key properties of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 489.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118099851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).