3-pyrimidin-2-yl-2H-1,2-benzoxazine

C12H9N3O — CID 171618838

IUPAC3-pyrimidin-2-yl-2H-1,2-benzoxazine
SMILESC1=C(c2ncccn2)NOc2ccccc21
InChIInChI=1S/C12H9N3O/c1-2-5-11-9(4-1)8-10(15-16-11)12-13-6-3-7-14-12/h1-8,15H
InChIKeyXLFUWLCIMHGTGA-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.87
Rot. Bonds1

About 3-pyrimidin-2-yl-2H-1,2-benzoxazine

3-pyrimidin-2-yl-2H-1,2-benzoxazine (PubChem CID 171618838) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-2H-1,2-benzoxazine.

Molecular Properties

Compound Name3-pyrimidin-2-yl-2H-1,2-benzoxazine
PubChem CID171618838
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name3-pyrimidin-2-yl-2H-1,2-benzoxazine
SMILESC1=C(c2ncccn2)NOc2ccccc21
InChIInChI=1S/C12H9N3O/c1-2-5-11-9(4-1)8-10(15-16-11)12-13-6-3-7-14-12/h1-8,15H
InChIKeyXLFUWLCIMHGTGA-UHFFFAOYSA-N
XLogP1.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yl-2H-1,2-benzoxazine?
The IUPAC name of 3-pyrimidin-2-yl-2H-1,2-benzoxazine (CID 171618838) is 3-pyrimidin-2-yl-2H-1,2-benzoxazine.
What is the SMILES notation for 3-pyrimidin-2-yl-2H-1,2-benzoxazine?
The canonical SMILES for 3-pyrimidin-2-yl-2H-1,2-benzoxazine is C1=C(c2ncccn2)NOc2ccccc21.
What is the InChIKey of 3-pyrimidin-2-yl-2H-1,2-benzoxazine?
The InChIKey is XLFUWLCIMHGTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c1-2-5-11-9(4-1)8-10(15-16-11)12-13-6-3-7-14-12/h1-8,15H.
What are the key properties of 3-pyrimidin-2-yl-2H-1,2-benzoxazine?
3-pyrimidin-2-yl-2H-1,2-benzoxazine has a molecular weight of 211.22 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-2H-1,2-benzoxazine is sourced from PubChem (CID 171618838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).