2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol

C13H22N2O3S — CID 18966120

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol
SMILESCCC(CC)C(CO)Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C13H22N2O3S/c1-5-9(6-2)10(8-16)19-13-14-11(17-3)7-12(15-13)18-4/h7,9-10,16H,5-6,8H2,1-4H3
InChIKeyUBANDMGZPSTIIN-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.38
Rot. Bonds8

About 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol

2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol (PubChem CID 18966120) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol
PubChem CID18966120
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol
SMILESCCC(CC)C(CO)Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C13H22N2O3S/c1-5-9(6-2)10(8-16)19-13-14-11(17-3)7-12(15-13)18-4/h7,9-10,16H,5-6,8H2,1-4H3
InChIKeyUBANDMGZPSTIIN-UHFFFAOYSA-N
XLogP2.38
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol (CID 18966120) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol is CCC(CC)C(CO)Sc1nc(OC)cc(OC)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol?
The InChIKey is UBANDMGZPSTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-5-9(6-2)10(8-16)19-13-14-11(17-3)7-12(15-13)18-4/h7,9-10,16H,5-6,8H2,1-4H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol has a molecular weight of 286.40 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol is sourced from PubChem (CID 18966120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).