3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol

C13H18N2O3S — CID 171954566

IUPAC3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ncc(C2(O)CC3CCC(C2)S3)c(OC)n1
InChIInChI=1S/C13H18N2O3S/c1-17-11-10(7-14-12(15-11)18-2)13(16)5-8-3-4-9(6-13)19-8/h7-9,16H,3-6H2,1-2H3
InChIKeyDGHZPIFHZRGXKR-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.74
Rot. Bonds3

About 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171954566) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171954566
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ncc(C2(O)CC3CCC(C2)S3)c(OC)n1
InChIInChI=1S/C13H18N2O3S/c1-17-11-10(7-14-12(15-11)18-2)13(16)5-8-3-4-9(6-13)19-8/h7-9,16H,3-6H2,1-2H3
InChIKeyDGHZPIFHZRGXKR-UHFFFAOYSA-N
XLogP1.74
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958094
3-(2,4-dimethoxypyrimidin-5-yl)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 110215291
3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171960357
(1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 95799578
3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955282
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
4-(2,4-dimethoxypyrimidin-5-yl)-1-(2-phenylethyl)piperidin-4-ol
CID 92611588
3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956032
3-(6-methoxy-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957733
3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171954650
3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171957405
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132281

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171954566) is 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol is COc1ncc(C2(O)CC3CCC(C2)S3)c(OC)n1.
What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is DGHZPIFHZRGXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-17-11-10(7-14-12(15-11)18-2)13(16)5-8-3-4-9(6-13)19-8/h7-9,16H,3-6H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 282.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171954566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).