1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone

C13H18N2OS2 — CID 103346778

IUPAC1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C2CSC(C)C(C)S2)nc1C
InChIInChI=1S/C13H18N2OS2/c1-7-11(8(2)16)5-14-13(15-7)12-6-17-9(3)10(4)18-12/h5,9-10,12H,6H2,1-4H3
InChIKeyCWOHYBFZSQXHMA-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.29
Rot. Bonds2

About 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone

1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone (PubChem CID 103346778) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone
PubChem CID103346778
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C2CSC(C)C(C)S2)nc1C
InChIInChI=1S/C13H18N2OS2/c1-7-11(8(2)16)5-14-13(15-7)12-6-17-9(3)10(4)18-12/h5,9-10,12H,6H2,1-4H3
InChIKeyCWOHYBFZSQXHMA-UHFFFAOYSA-N
XLogP3.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone (CID 103346778) is 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(C2CSC(C)C(C)S2)nc1C.
What is the InChIKey of 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is CWOHYBFZSQXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-7-11(8(2)16)5-14-13(15-7)12-6-17-9(3)10(4)18-12/h5,9-10,12H,6H2,1-4H3.
What are the key properties of 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone?
1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 282.43 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 103346778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).