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

C14H15F3N5O4+ — CID 137499794

IUPAC(2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N5O2.C2HF3O2/c13-10(12(18)19)3-7-17-6-2-9(8-16-17)11-14-4-1-5-15-11;3-2(4,5)1(6)7/h1-2,4-6,8,10H,3,7,13H2;(H,6,7)/p+1/t10-;/m0./s1
InChIKeySTVDMVJCLHHKIF-PPHPATTJSA-O
MW374.30 g/mol
LogP0.26
Rot. Bonds5

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

(2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 137499794) has the molecular formula C14H15F3N5O4+ and a molecular weight of 374.30 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID137499794
Molecular FormulaC14H15F3N5O4+
Molecular Weight374.30 g/mol
Exact Mass374.11
IUPAC Name(2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N5O2.C2HF3O2/c13-10(12(18)19)3-7-17-6-2-9(8-16-17)11-14-4-1-5-15-11;3-2(4,5)1(6)7/h1-2,4-6,8,10H,3,7,13H2;(H,6,7)/p+1/t10-;/m0./s1
InChIKeySTVDMVJCLHHKIF-PPHPATTJSA-O
XLogP0.26
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid (CID 137499794) is (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid is N[C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is STVDMVJCLHHKIF-PPHPATTJSA-O. The full InChI is InChI=1S/C12H13N5O2.C2HF3O2/c13-10(12(18)19)3-7-17-6-2-9(8-16-17)11-14-4-1-5-15-11;3-2(4,5)1(6)7/h1-2,4-6,8,10H,3,7,13H2;(H,6,7)/p+1/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 374.30 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137499794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).