3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H10F4N4O5 — CID 15538700

IUPAC3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCN1C(=O)COc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(N=C=O)c21
InChIInChI=1S/C16H10F4N4O5/c1-22-9(16(18,19)20)4-10(26)24(15(22)28)13-7(17)3-8-14(12(13)21-6-25)23(2)11(27)5-29-8/h3-4H,5H2,1-2H3
InChIKeyGKFSKUXBOACUGW-UHFFFAOYSA-N
MW414.27 g/mol
LogP1.02
Rot. Bonds2

About 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15538700) has the molecular formula C16H10F4N4O5 and a molecular weight of 414.27 g/mol. Its IUPAC name is 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15538700
Molecular FormulaC16H10F4N4O5
Molecular Weight414.27 g/mol
Exact Mass414.06
IUPAC Name3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCN1C(=O)COc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(N=C=O)c21
InChIInChI=1S/C16H10F4N4O5/c1-22-9(16(18,19)20)4-10(26)24(15(22)28)13-7(17)3-8-14(12(13)21-6-25)23(2)11(27)5-29-8/h3-4H,5H2,1-2H3
InChIKeyGKFSKUXBOACUGW-UHFFFAOYSA-N
XLogP1.02
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 162547594
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134107140
3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265534
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate
CID 19026903
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134115794
3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70219892
3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20707599

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15538700) is 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CN1C(=O)COc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(N=C=O)c21.
What is the InChIKey of 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is GKFSKUXBOACUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O5/c1-22-9(16(18,19)20)4-10(26)24(15(22)28)13-7(17)3-8-14(12(13)21-6-25)23(2)11(27)5-29-8/h3-4H,5H2,1-2H3.
What are the key properties of 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 414.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-5-isocyanato-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15538700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).