2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one

C12H18N2OS2 — CID 136967205

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCCC1SCCSC1c1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C12H18N2OS2/c1-4-9-10(17-6-5-16-9)11-13-8(3)7(2)12(15)14-11/h9-10H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyHVNRBOUEFQORAR-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.69
Rot. Bonds2

About 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one

2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136967205) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136967205
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCCC1SCCSC1c1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C12H18N2OS2/c1-4-9-10(17-6-5-16-9)11-13-8(3)7(2)12(15)14-11/h9-10H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyHVNRBOUEFQORAR-UHFFFAOYSA-N
XLogP2.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one (CID 136967205) is 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one is CCC1SCCSC1c1nc(C)c(C)c(=O)[nH]1.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is HVNRBOUEFQORAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-4-9-10(17-6-5-16-9)11-13-8(3)7(2)12(15)14-11/h9-10H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one?
2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 270.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136967205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).