3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H11F3N4O4 — CID 162547594

IUPAC3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3c(c2)N(N)C(=O)CO3)c1=O
InChIInChI=1S/C14H11F3N4O4/c1-19-10(14(15,16)17)5-11(22)20(13(19)24)7-2-3-9-8(4-7)21(18)12(23)6-25-9/h2-5H,6,18H2,1H3
InChIKeyPSSLCKYDFIBYOJ-UHFFFAOYSA-N
MW356.26 g/mol
LogP0.15
Rot. Bonds1

About 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 162547594) has the molecular formula C14H11F3N4O4 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID162547594
Molecular FormulaC14H11F3N4O4
Molecular Weight356.26 g/mol
Exact Mass356.07
IUPAC Name3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3c(c2)N(N)C(=O)CO3)c1=O
InChIInChI=1S/C14H11F3N4O4/c1-19-10(14(15,16)17)5-11(22)20(13(19)24)7-2-3-9-8(4-7)21(18)12(23)6-25-9/h2-5H,6,18H2,1H3
InChIKeyPSSLCKYDFIBYOJ-UHFFFAOYSA-N
XLogP0.15
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20707576
1-methyl-3-(2-methyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15029572
1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15029565
1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142196249
3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 171984821
3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15538700
3-(3-ethenyl-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634302
1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119901
3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
3-amino-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142226617
[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate
CID 142196233

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 162547594) is 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3c(c2)N(N)C(=O)CO3)c1=O.
What is the InChIKey of 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is PSSLCKYDFIBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O4/c1-19-10(14(15,16)17)5-11(22)20(13(19)24)7-2-3-9-8(4-7)21(18)12(23)6-25-9/h2-5H,6,18H2,1H3.
What are the key properties of 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 356.26 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 162547594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).