3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid

C11H12N5O2+ — CID 155762382

IUPAC3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESNc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1
InChIInChI=1S/C11H11N5O2/c12-11-13-4-1-9(15-11)8-2-5-16(14-7-8)6-3-10(17)18/h1-2,4-5,7H,3,6H2,(H2-,12,13,15,17,18)/p+1
InChIKeyOCXHOVMDVZMFTM-UHFFFAOYSA-O
MW246.25 g/mol
LogP-0.12
Rot. Bonds4

About 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 155762382) has the molecular formula C11H12N5O2+ and a molecular weight of 246.25 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID155762382
Molecular FormulaC11H12N5O2+
Molecular Weight246.25 g/mol
Exact Mass246.10
IUPAC Name3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESNc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1
InChIInChI=1S/C11H11N5O2/c12-11-13-4-1-9(15-11)8-2-5-16(14-7-8)6-3-10(17)18/h1-2,4-5,7H,3,6H2,(H2-,12,13,15,17,18)/p+1
InChIKeyOCXHOVMDVZMFTM-UHFFFAOYSA-O
XLogP-0.12
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid (CID 155762382) is 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid is Nc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1.
What is the InChIKey of 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is OCXHOVMDVZMFTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N5O2/c12-11-13-4-1-9(15-11)8-2-5-16(14-7-8)6-3-10(17)18/h1-2,4-5,7H,3,6H2,(H2-,12,13,15,17,18)/p+1.
What are the key properties of 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 246.25 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 155762382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).