3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol

C11H13N4O2+ — CID 166679643

IUPAC3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol
SMILESOC(O)CC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C11H13N4O2/c16-10(17)3-7-15-6-2-9(8-14-15)11-12-4-1-5-13-11/h1-2,4-6,8,10,16-17H,3,7H2/q+1
InChIKeyLICMWSQFVZWIRH-UHFFFAOYSA-N
MW233.25 g/mol
LogP-0.47
Rot. Bonds4

About 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol

3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol (PubChem CID 166679643) has the molecular formula C11H13N4O2+ and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol
PubChem CID166679643
Molecular FormulaC11H13N4O2+
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol
SMILESOC(O)CC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C11H13N4O2/c16-10(17)3-7-15-6-2-9(8-14-15)11-12-4-1-5-13-11/h1-2,4-6,8,10,16-17H,3,7H2/q+1
InChIKeyLICMWSQFVZWIRH-UHFFFAOYSA-N
XLogP-0.47
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol?
The IUPAC name of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol (CID 166679643) is 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol?
The canonical SMILES for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol is OC(O)CC[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol?
The InChIKey is LICMWSQFVZWIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N4O2/c16-10(17)3-7-15-6-2-9(8-14-15)11-12-4-1-5-13-11/h1-2,4-6,8,10,16-17H,3,7H2/q+1.
What are the key properties of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol?
3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol has a molecular weight of 233.25 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol is sourced from PubChem (CID 166679643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).