7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C17H11F4N3O3 — CID 15483703

IUPAC7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-c3cnc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C17H11F4N3O3/c1-3-4-24-12-5-9(11(18)6-13(12)27-8-14(24)25)10-7-22-16(17(19,20)21)23(2)15(10)26/h1,5-7H,4,8H2,2H3
InChIKeyWOPDEKCKTRSCNM-UHFFFAOYSA-N
MW381.29 g/mol
LogP1.96
Rot. Bonds2

About 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 15483703) has the molecular formula C17H11F4N3O3 and a molecular weight of 381.29 g/mol. Its IUPAC name is 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID15483703
Molecular FormulaC17H11F4N3O3
Molecular Weight381.29 g/mol
Exact Mass381.07
IUPAC Name7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-c3cnc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C17H11F4N3O3/c1-3-4-24-12-5-9(11(18)6-13(12)27-8-14(24)25)10-7-22-16(17(19,20)21)23(2)15(10)26/h1,5-7H,4,8H2,2H3
InChIKeyWOPDEKCKTRSCNM-UHFFFAOYSA-N
XLogP1.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 15483703) is 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-c3cnc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is WOPDEKCKTRSCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3/c1-3-4-24-12-5-9(11(18)6-13(12)27-8-14(24)25)10-7-22-16(17(19,20)21)23(2)15(10)26/h1,5-7H,4,8H2,2H3.
What are the key properties of 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 381.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[1-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-5-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 15483703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).