[3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone

C22H22N4OS — CID 67087537

IUPAC[3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1cc(C)nc(C2CC3C(C(=O)c4ccccc4-c4cccs4)CN3N2)n1
InChIInChI=1S/C22H22N4OS/c1-13-10-14(2)24-22(23-13)18-11-19-17(12-26(19)25-18)21(27)16-7-4-3-6-15(16)20-8-5-9-28-20/h3-10,17-19,25H,11-12H2,1-2H3
InChIKeyVGXSZIZVFVHHSR-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.95
Rot. Bonds4

About [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone

[3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 67087537) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID67087537
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name[3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1cc(C)nc(C2CC3C(C(=O)c4ccccc4-c4cccs4)CN3N2)n1
InChIInChI=1S/C22H22N4OS/c1-13-10-14(2)24-22(23-13)18-11-19-17(12-26(19)25-18)21(27)16-7-4-3-6-15(16)20-8-5-9-28-20/h3-10,17-19,25H,11-12H2,1-2H3
InChIKeyVGXSZIZVFVHHSR-UHFFFAOYSA-N
XLogP3.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone (CID 67087537) is [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone is Cc1cc(C)nc(C2CC3C(C(=O)c4ccccc4-c4cccs4)CN3N2)n1.
What is the InChIKey of [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is VGXSZIZVFVHHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-13-10-14(2)24-22(23-13)18-11-19-17(12-26(19)25-18)21(27)16-7-4-3-6-15(16)20-8-5-9-28-20/h3-10,17-19,25H,11-12H2,1-2H3.
What are the key properties of [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone?
[3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 390.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 67087537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).