2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine

C11H12ClF2N3O — CID 118246375

IUPAC2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine
SMILESCN1c2nc(Cl)ncc2OCC1C1CC(F)(F)C1
InChIInChI=1S/C11H12ClF2N3O/c1-17-7(6-2-11(13,14)3-6)5-18-8-4-15-10(12)16-9(8)17/h4,6-7H,2-3,5H2,1H3
InChIKeyMHEUJDFLKLKPNK-UHFFFAOYSA-N
MW275.69 g/mol
LogP2.37
Rot. Bonds1

About 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine

2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine (PubChem CID 118246375) has the molecular formula C11H12ClF2N3O and a molecular weight of 275.69 g/mol. Its IUPAC name is 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine
PubChem CID118246375
Molecular FormulaC11H12ClF2N3O
Molecular Weight275.69 g/mol
Exact Mass275.06
IUPAC Name2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine
SMILESCN1c2nc(Cl)ncc2OCC1C1CC(F)(F)C1
InChIInChI=1S/C11H12ClF2N3O/c1-17-7(6-2-11(13,14)3-6)5-18-8-4-15-10(12)16-9(8)17/h4,6-7H,2-3,5H2,1H3
InChIKeyMHEUJDFLKLKPNK-UHFFFAOYSA-N
XLogP2.37
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The IUPAC name of 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine (CID 118246375) is 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine.
What is the SMILES notation for 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The canonical SMILES for 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine is CN1c2nc(Cl)ncc2OCC1C1CC(F)(F)C1.
What is the InChIKey of 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The InChIKey is MHEUJDFLKLKPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2N3O/c1-17-7(6-2-11(13,14)3-6)5-18-8-4-15-10(12)16-9(8)17/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine has a molecular weight of 275.69 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine is sourced from PubChem (CID 118246375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).