6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one

C12H14N2O — CID 162782285

IUPAC6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one
SMILESCc1cnc(C23CCC(=O)CC2C3)nc1
InChIInChI=1S/C12H14N2O/c1-8-6-13-11(14-7-8)12-3-2-10(15)4-9(12)5-12/h6-7,9H,2-5H2,1H3
InChIKeyDXUBGRNLXLIPAE-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.80
Rot. Bonds1

About 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one

6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one (PubChem CID 162782285) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one
PubChem CID162782285
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one
SMILESCc1cnc(C23CCC(=O)CC2C3)nc1
InChIInChI=1S/C12H14N2O/c1-8-6-13-11(14-7-8)12-3-2-10(15)4-9(12)5-12/h6-7,9H,2-5H2,1H3
InChIKeyDXUBGRNLXLIPAE-UHFFFAOYSA-N
XLogP1.80
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one?
The IUPAC name of 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one (CID 162782285) is 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one?
The canonical SMILES for 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one is Cc1cnc(C23CCC(=O)CC2C3)nc1.
What is the InChIKey of 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one?
The InChIKey is DXUBGRNLXLIPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-6-13-11(14-7-8)12-3-2-10(15)4-9(12)5-12/h6-7,9H,2-5H2,1H3.
What are the key properties of 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one?
6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one has a molecular weight of 202.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 162782285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).