[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride

C9H11ClF3N3O2 — CID 10755588

IUPAC[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1ncc(C(=O)O)c(C(F)(F)F)n1.[Cl-]
InChIInChI=1S/C9H10F3N3O2.ClH/c1-15(2,3)8-13-4-5(7(16)17)6(14-8)9(10,11)12;/h4H,1-3H3;1H
InChIKeyLJIUWMKSWFVNIL-UHFFFAOYSA-N
MW285.65 g/mol
LogP-1.61
Rot. Bonds2

About [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride

[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride (PubChem CID 10755588) has the molecular formula C9H11ClF3N3O2 and a molecular weight of 285.65 g/mol. Its IUPAC name is [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride.

Molecular Properties

Compound Name[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride
PubChem CID10755588
Molecular FormulaC9H11ClF3N3O2
Molecular Weight285.65 g/mol
Exact Mass285.05
IUPAC Name[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1ncc(C(=O)O)c(C(F)(F)F)n1.[Cl-]
InChIInChI=1S/C9H10F3N3O2.ClH/c1-15(2,3)8-13-4-5(7(16)17)6(14-8)9(10,11)12;/h4H,1-3H3;1H
InChIKeyLJIUWMKSWFVNIL-UHFFFAOYSA-N
XLogP-1.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride?
The IUPAC name of [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride (CID 10755588) is [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride.
What is the SMILES notation for [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride?
The canonical SMILES for [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride is C[N+](C)(C)c1ncc(C(=O)O)c(C(F)(F)F)n1.[Cl-].
What is the InChIKey of [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride?
The InChIKey is LJIUWMKSWFVNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2.ClH/c1-15(2,3)8-13-4-5(7(16)17)6(14-8)9(10,11)12;/h4H,1-3H3;1H.
What are the key properties of [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride?
[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride has a molecular weight of 285.65 g/mol, XLogP of -1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium chloride is sourced from PubChem (CID 10755588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).