3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane

C17H17F2N3 — CID 172679487

IUPAC3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cc1ccccc1
InChIInChI=1S/C17H17F2N3/c1-11-13(7-12-5-3-2-4-6-12)8-20-16(21-11)22-9-14-15(10-22)17(14,18)19/h2-6,8,14-15H,7,9-10H2,1H3
InChIKeyAEWNXQLGDCDGEZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.08
Rot. Bonds3

About 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane

3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane (PubChem CID 172679487) has the molecular formula C17H17F2N3 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane
PubChem CID172679487
Molecular FormulaC17H17F2N3
Molecular Weight301.34 g/mol
Exact Mass301.14
IUPAC Name3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cc1ccccc1
InChIInChI=1S/C17H17F2N3/c1-11-13(7-12-5-3-2-4-6-12)8-20-16(21-11)22-9-14-15(10-22)17(14,18)19/h2-6,8,14-15H,7,9-10H2,1H3
InChIKeyAEWNXQLGDCDGEZ-UHFFFAOYSA-N
XLogP3.08
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane (CID 172679487) is 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cc1ccccc1.
What is the InChIKey of 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The InChIKey is AEWNXQLGDCDGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3/c1-11-13(7-12-5-3-2-4-6-12)8-20-16(21-11)22-9-14-15(10-22)17(14,18)19/h2-6,8,14-15H,7,9-10H2,1H3.
What are the key properties of 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane has a molecular weight of 301.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 172679487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).