1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate

C13H17FN4O3 — CID 87547409

IUPAC1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate
SMILESCN1C(=O)[N+](c2ncc(F)cn2)(C(C)(C)C)CC1C(=O)[O-]
InChIInChI=1S/C13H17FN4O3/c1-13(2,3)18(11-15-5-8(14)6-16-11)7-9(10(19)20)17(4)12(18)21/h5-6,9H,7H2,1-4H3
InChIKeyFTXXCWUJWNPABP-UHFFFAOYSA-N
MW296.30 g/mol
LogP-0.09
Rot. Bonds2

About 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate

1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate (PubChem CID 87547409) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate
PubChem CID87547409
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate
SMILESCN1C(=O)[N+](c2ncc(F)cn2)(C(C)(C)C)CC1C(=O)[O-]
InChIInChI=1S/C13H17FN4O3/c1-13(2,3)18(11-15-5-8(14)6-16-11)7-9(10(19)20)17(4)12(18)21/h5-6,9H,7H2,1-4H3
InChIKeyFTXXCWUJWNPABP-UHFFFAOYSA-N
XLogP-0.09
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.09
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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Related Compounds

2-[2-(5-fluoropyrimidin-2-yl)-9-methyl-10-oxo-2,6,9-triazaspiro[4.5]decan-6-yl]-N,N-dimethylacetamide
CID 131647528
1,1-Dimethylethyl 1-(5-fluoro-2-pyrimidinyl)-3-methyl-2-oxo-4-imidazolidinecarboxylate
CID 67103191
1-(5-Fluoro-2-pyrimidinyl)-3-methyl-2-oxo-4-imidazolidinecarboxylic acid
CID 67103630
1-(5-Fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate
CID 87547411
3-methyl-2-oxo-1-(2-pyrimidinyl)-4-imidazolidinecarboxylic acid TFA salt
CID 131728808
(4S)-3-methyl-2-oxo-1-(2-pyrimidinyl)-4-imidazolidinecarboxylic acid TFA salt
CID 131728809
2-[(5S)-3-(5-fluoropyrimidin-2-yl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]acetic acid
CID 140625295
2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid
CID 140625302
2-[(5S)-2-oxo-5-propan-2-yl-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid
CID 140625323
2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid
CID 140625330
6-(5-Fluoropyrimidin-2-yl)-4-methyl-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 170608077
4-(Tert-butoxycarbonyl)-1-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
CID 60137985

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate?
The IUPAC name of 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate (CID 87547409) is 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate?
The canonical SMILES for 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate is CN1C(=O)[N+](c2ncc(F)cn2)(C(C)(C)C)CC1C(=O)[O-].
What is the InChIKey of 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate?
The InChIKey is FTXXCWUJWNPABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-13(2,3)18(11-15-5-8(14)6-16-11)7-9(10(19)20)17(4)12(18)21/h5-6,9H,7H2,1-4H3.
What are the key properties of 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate?
1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate has a molecular weight of 296.30 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate is sourced from PubChem (CID 87547409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).