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

C21H20N4OS — CID 52915434

IUPAC[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)C3C2)n1
InChIInChI=1S/C21H20N4OS/c1-14-8-9-22-21(23-14)24-11-15-12-25(18(15)13-24)20(26)17-6-3-2-5-16(17)19-7-4-10-27-19/h2-10,15,18H,11-13H2,1H3
InChIKeyULIIXYYYZPFWOG-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.47
Rot. Bonds3

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

[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 52915434) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID52915434
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)C3C2)n1
InChIInChI=1S/C21H20N4OS/c1-14-8-9-22-21(23-14)24-11-15-12-25(18(15)13-24)20(26)17-6-3-2-5-16(17)19-7-4-10-27-19/h2-10,15,18H,11-13H2,1H3
InChIKeyULIIXYYYZPFWOG-UHFFFAOYSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
CID 122691768
[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methylsulfanylbuta-1,3-dienyl)phenyl]methanone
CID 123188505
1-(4-methylpyrimidin-2-yl)azetidin-3-ol
CID 63283961
[3-(4,6-dimethylpyrimidin-2-yl)-1,2-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone
CID 67087537
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 171993308
[2-[6-(furan-2-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
CID 90250956
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901
[(1R,6S)-8-quinoxalin-2-yl-3,8-diazabicyclo[4.2.0]octan-3-yl]-(2-thiophen-2-ylphenyl)methanone
CID 51346962
[(3aR,6aS)-2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-thiophen-2-ylphenyl)methanone
CID 165124242
3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptane
CID 67086867
4-methyl-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
CID 131025799
(2,4-dimethoxyphenyl)-[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116445

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone (CID 52915434) is [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone is Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)C3C2)n1.
What is the InChIKey of [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is ULIIXYYYZPFWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-8-9-22-21(23-14)24-11-15-12-25(18(15)13-24)20(26)17-6-3-2-5-16(17)19-7-4-10-27-19/h2-10,15,18H,11-13H2,1H3.
What are the key properties of [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone?
[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 376.49 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 52915434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).