6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C15H14Cl2FN3O — CID 139390208

IUPAC6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cl)ncc3Cl)cc21
InChIInChI=1S/C15H14Cl2FN3O/c1-8(2)21-3-4-22-14-11(18)5-9(6-12(14)21)13-10(16)7-19-15(17)20-13/h5-8H,3-4H2,1-2H3
InChIKeyOHPGDMWSYAZUCF-UHFFFAOYSA-N
MW342.20 g/mol
LogP4.20
Rot. Bonds2

About 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 139390208) has the molecular formula C15H14Cl2FN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID139390208
Molecular FormulaC15H14Cl2FN3O
Molecular Weight342.20 g/mol
Exact Mass341.05
IUPAC Name6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cl)ncc3Cl)cc21
InChIInChI=1S/C15H14Cl2FN3O/c1-8(2)21-3-4-22-14-11(18)5-9(6-12(14)21)13-10(16)7-19-15(17)20-13/h5-8H,3-4H2,1-2H3
InChIKeyOHPGDMWSYAZUCF-UHFFFAOYSA-N
XLogP4.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 139390208) is 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cl)ncc3Cl)cc21.
What is the InChIKey of 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is OHPGDMWSYAZUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FN3O/c1-8(2)21-3-4-22-14-11(18)5-9(6-12(14)21)13-10(16)7-19-15(17)20-13/h5-8H,3-4H2,1-2H3.
What are the key properties of 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 342.20 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 139390208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).