(1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane

C15H15N3 — CID 123465502

IUPAC(1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane
SMILESc1ccc([C@@]23C[C@@H]2CN(c2ncccn2)C3)cc1
InChIInChI=1S/C15H15N3/c1-2-5-12(6-3-1)15-9-13(15)10-18(11-15)14-16-7-4-8-17-14/h1-8,13H,9-11H2/t13-,15+/m1/s1
InChIKeyVLHCSCODGBLPNQ-HIFRSBDPSA-N
MW237.31 g/mol
LogP2.25
Rot. Bonds2

About (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane

(1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 123465502) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID123465502
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name(1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane
SMILESc1ccc([C@@]23C[C@@H]2CN(c2ncccn2)C3)cc1
InChIInChI=1S/C15H15N3/c1-2-5-12(6-3-1)15-9-13(15)10-18(11-15)14-16-7-4-8-17-14/h1-8,13H,9-11H2/t13-,15+/m1/s1
InChIKeyVLHCSCODGBLPNQ-HIFRSBDPSA-N
XLogP2.25
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane (CID 123465502) is (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane is c1ccc([C@@]23C[C@@H]2CN(c2ncccn2)C3)cc1.
What is the InChIKey of (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is VLHCSCODGBLPNQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H15N3/c1-2-5-12(6-3-1)15-9-13(15)10-18(11-15)14-16-7-4-8-17-14/h1-8,13H,9-11H2/t13-,15+/m1/s1.
What are the key properties of (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane?
(1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 237.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 123465502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).