2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]

C12H13ClF3N3O2 — CID 118246439

IUPAC2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]
SMILESFC(F)(F)CN1c2nc(Cl)ncc2OCC12CCOCC2
InChIInChI=1S/C12H13ClF3N3O2/c13-10-17-5-8-9(18-10)19(6-12(14,15)16)11(7-21-8)1-3-20-4-2-11/h5H,1-4,6-7H2
InChIKeyZMCGIYWIIFUZEZ-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.44
Rot. Bonds1

About 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]

2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane] (PubChem CID 118246439) has the molecular formula C12H13ClF3N3O2 and a molecular weight of 323.70 g/mol. Its IUPAC name is 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane].

Molecular Properties

Compound Name2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]
PubChem CID118246439
Molecular FormulaC12H13ClF3N3O2
Molecular Weight323.70 g/mol
Exact Mass323.06
IUPAC Name2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]
SMILESFC(F)(F)CN1c2nc(Cl)ncc2OCC12CCOCC2
InChIInChI=1S/C12H13ClF3N3O2/c13-10-17-5-8-9(18-10)19(6-12(14,15)16)11(7-21-8)1-3-20-4-2-11/h5H,1-4,6-7H2
InChIKeyZMCGIYWIIFUZEZ-UHFFFAOYSA-N
XLogP2.44
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]?
The IUPAC name of 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane] (CID 118246439) is 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane].
What is the SMILES notation for 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]?
The canonical SMILES for 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane] is FC(F)(F)CN1c2nc(Cl)ncc2OCC12CCOCC2.
What is the InChIKey of 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]?
The InChIKey is ZMCGIYWIIFUZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O2/c13-10-17-5-8-9(18-10)19(6-12(14,15)16)11(7-21-8)1-3-20-4-2-11/h5H,1-4,6-7H2.
What are the key properties of 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]?
2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane] has a molecular weight of 323.70 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane] is sourced from PubChem (CID 118246439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).