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

C9H11F3N3O2+ — CID 10755589

IUPAC[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium
SMILESC[N+](C)(C)c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2/c1-15(2,3)8-13-4-5(7(16)17)6(14-8)9(10,11)12/h4H,1-3H3/p+1
InChIKeyZUYAOABMFZFCMM-UHFFFAOYSA-O
MW250.20 g/mol
LogP1.39
Rot. Bonds2

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

[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium (PubChem CID 10755589) has the molecular formula C9H11F3N3O2+ and a molecular weight of 250.20 g/mol. Its IUPAC name is [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium
PubChem CID10755589
Molecular FormulaC9H11F3N3O2+
Molecular Weight250.20 g/mol
Exact Mass250.08
IUPAC Name[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium
SMILESC[N+](C)(C)c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2/c1-15(2,3)8-13-4-5(7(16)17)6(14-8)9(10,11)12/h4H,1-3H3/p+1
InChIKeyZUYAOABMFZFCMM-UHFFFAOYSA-O
XLogP1.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.39
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?
The IUPAC name of [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium (CID 10755589) is [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium.
What is the SMILES notation for [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium?
The canonical SMILES for [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium is C[N+](C)(C)c1ncc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium?
The InChIKey is ZUYAOABMFZFCMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10F3N3O2/c1-15(2,3)8-13-4-5(7(16)17)6(14-8)9(10,11)12/h4H,1-3H3/p+1.
What are the key properties of [5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium?
[5-carboxy-4-(trifluoromethyl)pyrimidin-2-yl]-trimethylazanium has a molecular weight of 250.20 g/mol, XLogP of 1.39, 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 is sourced from PubChem (CID 10755589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).