2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide

C8H10BrN4O3PS — CID 146571719

IUPAC2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide
SMILESO=P(O)(O)CC[n+]1cc(-c2ncccn2)sn1.[Br-]
InChIInChI=1S/C8H9N4O3PS.BrH/c13-16(14,15)5-4-12-6-7(17-11-12)8-9-2-1-3-10-8;/h1-3,6H,4-5H2,(H-,13,14,15);1H
InChIKeyVINIKZCDNVXHSO-UHFFFAOYSA-N
MW353.14 g/mol
LogP-2.93
Rot. Bonds4

About 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide

2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide (PubChem CID 146571719) has the molecular formula C8H10BrN4O3PS and a molecular weight of 353.14 g/mol. Its IUPAC name is 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide.

Molecular Properties

Compound Name2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide
PubChem CID146571719
Molecular FormulaC8H10BrN4O3PS
Molecular Weight353.14 g/mol
Exact Mass351.94
IUPAC Name2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide
SMILESO=P(O)(O)CC[n+]1cc(-c2ncccn2)sn1.[Br-]
InChIInChI=1S/C8H9N4O3PS.BrH/c13-16(14,15)5-4-12-6-7(17-11-12)8-9-2-1-3-10-8;/h1-3,6H,4-5H2,(H-,13,14,15);1H
InChIKeyVINIKZCDNVXHSO-UHFFFAOYSA-N
XLogP-2.93
TPSA100.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 5-2.93
H-Bond Donors ≤ 52
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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Related Compounds

Pyrimidine;thiadiazole
CID 68126752
2-(5-Pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonate
CID 146571710
Methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid
CID 146571713
3-(2-Dibromophosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium
CID 146571718
2-(5-Pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid
CID 146571720
(5-Pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate
CID 146571726
5-Pyrimidin-2-ylthiadiazole
CID 146612997
3-(3-Dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium
CID 146613260
3-(2-Dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium
CID 146613546
3-(5-Pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate
CID 146613899
3-(2-Dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium;methyl methanesulfinate;prop-1-ene
CID 153586362
2-(5-Pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethanesulfonic acid
CID 146571711

Frequently Asked Questions

What is the IUPAC name of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide?
The IUPAC name of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide (CID 146571719) is 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide.
What is the SMILES notation for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide?
The canonical SMILES for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide is O=P(O)(O)CC[n+]1cc(-c2ncccn2)sn1.[Br-].
What is the InChIKey of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide?
The InChIKey is VINIKZCDNVXHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N4O3PS.BrH/c13-16(14,15)5-4-12-6-7(17-11-12)8-9-2-1-3-10-8;/h1-3,6H,4-5H2,(H-,13,14,15);1H.
What are the key properties of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide?
2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide has a molecular weight of 353.14 g/mol, XLogP of -2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid bromide is sourced from PubChem (CID 146571719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).