2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one

C12H12ClF3N4O2 — CID 86651601

IUPAC2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC12COCCN1c1nc(Cl)ncc1N(CC(F)(F)F)C2=O
InChIInChI=1S/C12H12ClF3N4O2/c1-11-6-22-3-2-20(11)8-7(4-17-10(13)18-8)19(9(11)21)5-12(14,15)16/h4H,2-3,5-6H2,1H3
InChIKeyPENUDWKAOIIVOU-UHFFFAOYSA-N
MW336.70 g/mol
LogP1.63
Rot. Bonds1

About 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one

2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 86651601) has the molecular formula C12H12ClF3N4O2 and a molecular weight of 336.70 g/mol. Its IUPAC name is 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID86651601
Molecular FormulaC12H12ClF3N4O2
Molecular Weight336.70 g/mol
Exact Mass336.06
IUPAC Name2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC12COCCN1c1nc(Cl)ncc1N(CC(F)(F)F)C2=O
InChIInChI=1S/C12H12ClF3N4O2/c1-11-6-22-3-2-20(11)8-7(4-17-10(13)18-8)19(9(11)21)5-12(14,15)16/h4H,2-3,5-6H2,1H3
InChIKeyPENUDWKAOIIVOU-UHFFFAOYSA-N
XLogP1.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (CID 86651601) is 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is CC12COCCN1c1nc(Cl)ncc1N(CC(F)(F)F)C2=O.
What is the InChIKey of 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is PENUDWKAOIIVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O2/c1-11-6-22-3-2-20(11)8-7(4-17-10(13)18-8)19(9(11)21)5-12(14,15)16/h4H,2-3,5-6H2,1H3.
What are the key properties of 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 336.70 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6a-methyl-5-(2,2,2-trifluoroethyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 86651601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).