1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H10F4N4O4 — CID 19023220

IUPAC1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCN1C(=O)COc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C16H10F4N4O4/c1-2-3-22-10-5-9(8(17)4-11(10)28-7-14(22)26)23-13(25)6-12(16(18,19)20)24(21)15(23)27/h1,4-6H,3,7,21H2
InChIKeyVHVSFHRXNCQKRV-UHFFFAOYSA-N
MW398.27 g/mol
LogP0.23
Rot. Bonds2

About 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19023220) has the molecular formula C16H10F4N4O4 and a molecular weight of 398.27 g/mol. Its IUPAC name is 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19023220
Molecular FormulaC16H10F4N4O4
Molecular Weight398.27 g/mol
Exact Mass398.06
IUPAC Name1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCN1C(=O)COc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C16H10F4N4O4/c1-2-3-22-10-5-9(8(17)4-11(10)28-7-14(22)26)23-13(25)6-12(16(18,19)20)24(21)15(23)27/h1,4-6H,3,7,21H2
InChIKeyVHVSFHRXNCQKRV-UHFFFAOYSA-N
XLogP0.23
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508456
1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 102121373
1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20707577
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 158711140
3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
CID 19745828
6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
1-amino-3-(7-fluoro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-methylpyrimidine-2,4-dione
CID 20707584
1-amino-3-(4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20707576
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione
CID 11596362

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19023220) is 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is C#CCN1C(=O)COc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21.
What is the InChIKey of 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is VHVSFHRXNCQKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O4/c1-2-3-22-10-5-9(8(17)4-11(10)28-7-14(22)26)23-13(25)6-12(16(18,19)20)24(21)15(23)27/h1,4-6H,3,7,21H2.
What are the key properties of 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 398.27 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19023220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).