3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane

C25H27N3OS — CID 123204855

IUPAC3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3C(COc4ccc(-c5ccc(SC)cc5)cc4)C3C2)nc1
InChIInChI=1S/C25H27N3OS/c1-3-17-12-26-25(27-13-17)28-14-22-23(15-28)24(22)16-29-20-8-4-18(5-9-20)19-6-10-21(30-2)11-7-19/h4-13,22-24H,3,14-16H2,1-2H3
InChIKeyYBUXPSKZDYZMKU-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.19
Rot. Bonds7

About 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane

3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 123204855) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID123204855
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3C(COc4ccc(-c5ccc(SC)cc5)cc4)C3C2)nc1
InChIInChI=1S/C25H27N3OS/c1-3-17-12-26-25(27-13-17)28-14-22-23(15-28)24(22)16-29-20-8-4-18(5-9-20)19-6-10-21(30-2)11-7-19/h4-13,22-24H,3,14-16H2,1-2H3
InChIKeyYBUXPSKZDYZMKU-UHFFFAOYSA-N
XLogP5.19
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
CID 66837635
(5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 87174467
(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 66837575
6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 123353300
2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
CID 71556526
(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
CID 56959698
(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668358
2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane
CID 123886843
4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
CID 66837680
(1S,5R)-3-propan-2-yl-6-[(4-pyridin-3-ylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane
CID 143585968
2-[4-[4-(2,6-dimethyl-3-pyridinyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine
CID 91395356
3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
CID 123804678

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane (CID 123204855) is 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane is CCc1cnc(N2CC3C(COc4ccc(-c5ccc(SC)cc5)cc4)C3C2)nc1.
What is the InChIKey of 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is YBUXPSKZDYZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-3-17-12-26-25(27-13-17)28-14-22-23(15-28)24(22)16-29-20-8-4-18(5-9-20)19-6-10-21(30-2)11-7-19/h4-13,22-24H,3,14-16H2,1-2H3.
What are the key properties of 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 417.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 123204855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).