(2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid

C13H13F3N5O4+ — CID 137499817

IUPAC(2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](C[n+]1ccc(-c2ncccn2)cn1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11N5O2.C2HF3O2/c12-9(11(17)18)7-16-5-2-8(6-15-16)10-13-3-1-4-14-10;3-2(4,5)1(6)7/h1-6,9H,7,12H2;(H,6,7)/p+1/t9-;/m0./s1
InChIKeyPDILKYIPPHLLLX-FVGYRXGTSA-O
MW360.27 g/mol
LogP-0.13
Rot. Bonds4

About (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 137499817) has the molecular formula C13H13F3N5O4+ and a molecular weight of 360.27 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID137499817
Molecular FormulaC13H13F3N5O4+
Molecular Weight360.27 g/mol
Exact Mass360.09
IUPAC Name(2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](C[n+]1ccc(-c2ncccn2)cn1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11N5O2.C2HF3O2/c12-9(11(17)18)7-16-5-2-8(6-15-16)10-13-3-1-4-14-10;3-2(4,5)1(6)7/h1-6,9H,7,12H2;(H,6,7)/p+1/t9-;/m0./s1
InChIKeyPDILKYIPPHLLLX-FVGYRXGTSA-O
XLogP-0.13
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid 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 (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 137499817) is (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid is N[C@@H](C[n+]1ccc(-c2ncccn2)cn1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PDILKYIPPHLLLX-FVGYRXGTSA-O. The full InChI is InChI=1S/C11H11N5O2.C2HF3O2/c12-9(11(17)18)7-16-5-2-8(6-15-16)10-13-3-1-4-14-10;3-2(4,5)1(6)7/h1-6,9H,7,12H2;(H,6,7)/p+1/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 360.27 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137499817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).