5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one

C8H9BrN2O2S2 — CID 79970766

IUPAC5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCS2)nc(O)c1Br
InChIInChI=1S/C8H9BrN2O2S2/c9-5-7(12)10-6(11-8(5)13)4-3-14-1-2-15-4/h4H,1-3H2,(H2,10,11,12,13)
InChIKeySTWGRBWZJJRQAA-UHFFFAOYSA-N
MW309.21 g/mol
LogP1.76
Rot. Bonds1

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

5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 79970766) has the molecular formula C8H9BrN2O2S2 and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID79970766
Molecular FormulaC8H9BrN2O2S2
Molecular Weight309.21 g/mol
Exact Mass307.93
IUPAC Name5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCS2)nc(O)c1Br
InChIInChI=1S/C8H9BrN2O2S2/c9-5-7(12)10-6(11-8(5)13)4-3-14-1-2-15-4/h4H,1-3H2,(H2,10,11,12,13)
InChIKeySTWGRBWZJJRQAA-UHFFFAOYSA-N
XLogP1.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-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 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one (CID 79970766) is 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(C2CSCCS2)nc(O)c1Br.
What is the InChIKey of 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is STWGRBWZJJRQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2S2/c9-5-7(12)10-6(11-8(5)13)4-3-14-1-2-15-4/h4H,1-3H2,(H2,10,11,12,13).
What are the key properties of 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 309.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 79970766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).