(2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid

C13H16N5O2+ — CID 154679190

IUPAC(2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid
SMILESCN[C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O
InChIInChI=1S/C13H15N5O2/c1-14-11(13(19)20)4-8-18-7-3-10(9-17-18)12-15-5-2-6-16-12/h2-3,5-7,9,11,14H,4,8H2,1H3/p+1/t11-/m0/s1
InChIKeyIKJCCIJJYZYUJS-NSHDSACASA-O
MW274.30 g/mol
LogP-0.11
Rot. Bonds6

About (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid

(2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid (PubChem CID 154679190) has the molecular formula C13H16N5O2+ and a molecular weight of 274.30 g/mol. Its IUPAC name is (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid
PubChem CID154679190
Molecular FormulaC13H16N5O2+
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Name(2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid
SMILESCN[C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O
InChIInChI=1S/C13H15N5O2/c1-14-11(13(19)20)4-8-18-7-3-10(9-17-18)12-15-5-2-6-16-12/h2-3,5-7,9,11,14H,4,8H2,1H3/p+1/t11-/m0/s1
InChIKeyIKJCCIJJYZYUJS-NSHDSACASA-O
XLogP-0.11
TPSA91.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;2,2,2-trifluoroacetate
CID 137499790
(2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid
CID 137499794
(2S)-2-amino-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 137499817
methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid
CID 137499826
3-Methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate
CID 137499952
3-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate
CID 137500125
(2,2,2-Trifluoroacetyl) 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate
CID 137500127
[(1S)-1-carboxy-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]azanium;2,2,2-trifluoroacetate
CID 137500189
(2R)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid
CID 137500419
3-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 137509042
[(1R)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)
CID 153528681
2-[[2-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate
CID 154679379

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid?
The IUPAC name of (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid (CID 154679190) is (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid is CN[C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid?
The InChIKey is IKJCCIJJYZYUJS-NSHDSACASA-O. The full InChI is InChI=1S/C13H15N5O2/c1-14-11(13(19)20)4-8-18-7-3-10(9-17-18)12-15-5-2-6-16-12/h2-3,5-7,9,11,14H,4,8H2,1H3/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid?
(2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid has a molecular weight of 274.30 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid is sourced from PubChem (CID 154679190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).