3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C15H7F4N3O4 — CID 18961694

IUPAC3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESC#CCn1c(=O)oc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc21
InChIInChI=1S/C15H7F4N3O4/c1-2-3-21-9-5-8(7(16)4-10(9)26-14(21)25)22-12(23)6-11(15(17,18)19)20-13(22)24/h1,4-6H,3H2,(H,20,24)
InChIKeyGGKCPOSSYNVVMT-UHFFFAOYSA-N
MW369.23 g/mol
LogP1.22
Rot. Bonds2

About 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 18961694) has the molecular formula C15H7F4N3O4 and a molecular weight of 369.23 g/mol. Its IUPAC name is 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID18961694
Molecular FormulaC15H7F4N3O4
Molecular Weight369.23 g/mol
Exact Mass369.04
IUPAC Name3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESC#CCn1c(=O)oc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc21
InChIInChI=1S/C15H7F4N3O4/c1-2-3-21-9-5-8(7(16)4-10(9)26-14(21)25)22-12(23)6-11(15(17,18)19)20-13(22)24/h1,4-6H,3H2,(H,20,24)
InChIKeyGGKCPOSSYNVVMT-UHFFFAOYSA-N
XLogP1.22
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione
CID 19745815
6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 142085309
6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione
CID 162560563
6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 18408322
3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 21462903
1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 102121373
3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18403007
3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 163286762
3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 12056185
methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
CID 23523829
3-[2-fluoro-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 153426107
[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
CID 23160431

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 18961694) is 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is C#CCn1c(=O)oc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc21.
What is the InChIKey of 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is GGKCPOSSYNVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4N3O4/c1-2-3-21-9-5-8(7(16)4-10(9)26-14(21)25)22-12(23)6-11(15(17,18)19)20-13(22)24/h1,4-6H,3H2,(H,20,24).
What are the key properties of 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 369.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 18961694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).