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

C13H18FN4O3+ — CID 87547410

IUPAC1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid
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/p+1
InChIKeyFTXXCWUJWNPABP-UHFFFAOYSA-O
MW297.31 g/mol
LogP1.24
Rot. Bonds2

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

1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid (PubChem CID 87547410) has the molecular formula C13H18FN4O3+ and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid
PubChem CID87547410
Molecular FormulaC13H18FN4O3+
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid
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/p+1
InChIKeyFTXXCWUJWNPABP-UHFFFAOYSA-O
XLogP1.24
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
CID 56875085
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-Tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate
CID 87547409
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
tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 155168124

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid (CID 87547410) is 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid 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-carboxylic acid?
The InChIKey is FTXXCWUJWNPABP-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid?
1-tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 87547410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).