3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium

C8H8Br2N4OPS+ — CID 146571718

IUPAC3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium
SMILESO=P(Br)(Br)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C8H8Br2N4OPS/c9-16(10,15)5-4-14-6-7(17-13-14)8-11-2-1-3-12-8/h1-3,6H,4-5H2/q+1
InChIKeyFBKZPRMPCYFJMD-UHFFFAOYSA-N
MW399.03 g/mol
LogP2.87
Rot. Bonds4

About 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium

3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium (PubChem CID 146571718) has the molecular formula C8H8Br2N4OPS+ and a molecular weight of 399.03 g/mol. Its IUPAC name is 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium.

Molecular Properties

Compound Name3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium
PubChem CID146571718
Molecular FormulaC8H8Br2N4OPS+
Molecular Weight399.03 g/mol
Exact Mass396.85
IUPAC Name3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium
SMILESO=P(Br)(Br)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C8H8Br2N4OPS/c9-16(10,15)5-4-14-6-7(17-13-14)8-11-2-1-3-12-8/h1-3,6H,4-5H2/q+1
InChIKeyFBKZPRMPCYFJMD-UHFFFAOYSA-N
XLogP2.87
TPSA59.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.03
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The IUPAC name of 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium (CID 146571718) is 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium.
What is the SMILES notation for 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The canonical SMILES for 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium is O=P(Br)(Br)CC[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The InChIKey is FBKZPRMPCYFJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2N4OPS/c9-16(10,15)5-4-14-6-7(17-13-14)8-11-2-1-3-12-8/h1-3,6H,4-5H2/q+1.
What are the key properties of 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium has a molecular weight of 399.03 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium is sourced from PubChem (CID 146571718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).