methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid

C16H19F3N5O4+ — CID 137499826

IUPACmethyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H](N)CCC[n+]1ccc(-c2ncccn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N5O2.C2HF3O2/c1-21-14(20)12(15)4-2-8-19-9-5-11(10-18-19)13-16-6-3-7-17-13;3-2(4,5)1(6)7/h3,5-7,9-10,12H,2,4,8,15H2,1H3;(H,6,7)/q+1;/t12-;/m0./s1
InChIKeyQSRLHVPPYHJMPW-YDALLXLXSA-N
MW402.35 g/mol
LogP0.74
Rot. Bonds6

About methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid (PubChem CID 137499826) has the molecular formula C16H19F3N5O4+ and a molecular weight of 402.35 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid
PubChem CID137499826
Molecular FormulaC16H19F3N5O4+
Molecular Weight402.35 g/mol
Exact Mass402.14
IUPAC Namemethyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H](N)CCC[n+]1ccc(-c2ncccn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N5O2.C2HF3O2/c1-21-14(20)12(15)4-2-8-19-9-5-11(10-18-19)13-16-6-3-7-17-13;3-2(4,5)1(6)7/h3,5-7,9-10,12H,2,4,8,15H2,1H3;(H,6,7)/q+1;/t12-;/m0./s1
InChIKeyQSRLHVPPYHJMPW-YDALLXLXSA-N
XLogP0.74
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid (CID 137499826) is methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H](N)CCC[n+]1ccc(-c2ncccn2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is QSRLHVPPYHJMPW-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18N5O2.C2HF3O2/c1-21-14(20)12(15)4-2-8-19-9-5-11(10-18-19)13-16-6-3-7-17-13;3-2(4,5)1(6)7/h3,5-7,9-10,12H,2,4,8,15H2,1H3;(H,6,7)/q+1;/t12-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 402.35 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)pentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137499826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).