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

C14H17F3N4O3 — CID 87548877

IUPAC1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate
SMILESCN1C(=O)[N+](c2nccc(C(F)(F)F)n2)(C(C)(C)C)CC1C(=O)[O-]
InChIInChI=1S/C14H17F3N4O3/c1-13(2,3)21(7-8(10(22)23)20(4)12(21)24)11-18-6-5-9(19-11)14(15,16)17/h5-6,8H,7H2,1-4H3
InChIKeyDNHFNFLOIIIYIJ-UHFFFAOYSA-N
MW346.31 g/mol
LogP0.79
Rot. Bonds2

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

1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate (PubChem CID 87548877) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate
PubChem CID87548877
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate
SMILESCN1C(=O)[N+](c2nccc(C(F)(F)F)n2)(C(C)(C)C)CC1C(=O)[O-]
InChIInChI=1S/C14H17F3N4O3/c1-13(2,3)21(7-8(10(22)23)20(4)12(21)24)11-18-6-5-9(19-11)14(15,16)17/h5-6,8H,7H2,1-4H3
InChIKeyDNHFNFLOIIIYIJ-UHFFFAOYSA-N
XLogP0.79
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.79
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 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate?
The IUPAC name of 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate (CID 87548877) is 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate?
The canonical SMILES for 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate is CN1C(=O)[N+](c2nccc(C(F)(F)F)n2)(C(C)(C)C)CC1C(=O)[O-].
What is the InChIKey of 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate?
The InChIKey is DNHFNFLOIIIYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-13(2,3)21(7-8(10(22)23)20(4)12(21)24)11-18-6-5-9(19-11)14(15,16)17/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate?
1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate is sourced from PubChem (CID 87548877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).