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

C13H20N2O2S2 — CID 115385493

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(C2SCCSC2CC)[nH]c1=O
InChIInChI=1S/C13H20N2O2S2/c1-3-5-8-12(16)14-11(15-13(8)17)10-9(4-2)18-6-7-19-10/h9-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyGUGOBNKZRKYQCD-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.73
Rot. Bonds4

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

2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (PubChem CID 115385493) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
PubChem CID115385493
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(C2SCCSC2CC)[nH]c1=O
InChIInChI=1S/C13H20N2O2S2/c1-3-5-8-12(16)14-11(15-13(8)17)10-9(4-2)18-6-7-19-10/h9-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyGUGOBNKZRKYQCD-UHFFFAOYSA-N
XLogP2.73
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one 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 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (CID 115385493) is 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is CCCc1c(O)nc(C2SCCSC2CC)[nH]c1=O.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The InChIKey is GUGOBNKZRKYQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-3-5-8-12(16)14-11(15-13(8)17)10-9(4-2)18-6-7-19-10/h9-10H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one has a molecular weight of 300.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 115385493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).