[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone

C22H22N4OS — CID 52919180

IUPAC[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1
InChIInChI=1S/C22H22N4OS/c1-14-10-15(2)24-22(23-14)26-12-16-11-25(13-19(16)26)21(27)18-7-4-3-6-17(18)20-8-5-9-28-20/h3-10,16,19H,11-13H2,1-2H3
InChIKeyGBJJYXHANNSQKY-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.78
Rot. Bonds3

About [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone

[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 52919180) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID52919180
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1
InChIInChI=1S/C22H22N4OS/c1-14-10-15(2)24-22(23-14)26-12-16-11-25(13-19(16)26)21(27)18-7-4-3-6-17(18)20-8-5-9-28-20/h3-10,16,19H,11-13H2,1-2H3
InChIKeyGBJJYXHANNSQKY-UHFFFAOYSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone (CID 52919180) is [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1.
What is the InChIKey of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is GBJJYXHANNSQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-14-10-15(2)24-22(23-14)26-12-16-11-25(13-19(16)26)21(27)18-7-4-3-6-17(18)20-8-5-9-28-20/h3-10,16,19H,11-13H2,1-2H3.
What are the key properties of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 390.51 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 52919180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).