3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C16H22N2OS — CID 5044935

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1cc(C)nc(SC2C(=O)C3CCC2(C)C3(C)C)n1
InChIInChI=1S/C16H22N2OS/c1-9-8-10(2)18-14(17-9)20-13-12(19)11-6-7-16(13,5)15(11,3)4/h8,11,13H,6-7H2,1-5H3
InChIKeyZXXWVGOLGNDPMP-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.58
Rot. Bonds2

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 5044935) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID5044935
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1cc(C)nc(SC2C(=O)C3CCC2(C)C3(C)C)n1
InChIInChI=1S/C16H22N2OS/c1-9-8-10(2)18-14(17-9)20-13-12(19)11-6-7-16(13,5)15(11,3)4/h8,11,13H,6-7H2,1-5H3
InChIKeyZXXWVGOLGNDPMP-UHFFFAOYSA-N
XLogP3.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 5044935) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is Cc1cc(C)nc(SC2C(=O)C3CCC2(C)C3(C)C)n1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ZXXWVGOLGNDPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-9-8-10(2)18-14(17-9)20-13-12(19)11-6-7-16(13,5)15(11,3)4/h8,11,13H,6-7H2,1-5H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 290.43 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 5044935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).