3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate

C14H17F3N4O3 — CID 87548880

IUPAC3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate
SMILESCC(C)C[N+]1(c2nccc(C(F)(F)F)n2)CC(C(=O)[O-])N(C)C1=O
InChIInChI=1S/C14H17F3N4O3/c1-8(2)6-21(7-9(11(22)23)20(3)13(21)24)12-18-5-4-10(19-12)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyHWXUPWKRGFXDTE-UHFFFAOYSA-N
MW346.31 g/mol
LogP0.64
Rot. Bonds4

About 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate

3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate (PubChem CID 87548880) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate
PubChem CID87548880
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate
SMILESCC(C)C[N+]1(c2nccc(C(F)(F)F)n2)CC(C(=O)[O-])N(C)C1=O
InChIInChI=1S/C14H17F3N4O3/c1-8(2)6-21(7-9(11(22)23)20(3)13(21)24)12-18-5-4-10(19-12)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyHWXUPWKRGFXDTE-UHFFFAOYSA-N
XLogP0.64
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate (CID 87548880) is 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate is CC(C)C[N+]1(c2nccc(C(F)(F)F)n2)CC(C(=O)[O-])N(C)C1=O.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate?
The InChIKey is HWXUPWKRGFXDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-8(2)6-21(7-9(11(22)23)20(3)13(21)24)12-18-5-4-10(19-12)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate?
3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate is sourced from PubChem (CID 87548880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).