(4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C11H11F3N4O5 — CID 131728809

IUPAC(4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)N(c2ncccn2)C[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10N4O3.C2HF3O2/c1-12-6(7(14)15)5-13(9(12)16)8-10-3-2-4-11-8;3-2(4,5)1(6)7/h2-4,6H,5H2,1H3,(H,14,15);(H,6,7)/t6-;/m0./s1
InChIKeyADKCCWOOTQHWNW-RGMNGODLSA-N
MW336.23 g/mol
LogP0.43
Rot. Bonds2

About (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

(4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 131728809) has the molecular formula C11H11F3N4O5 and a molecular weight of 336.23 g/mol. Its IUPAC name is (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID131728809
Molecular FormulaC11H11F3N4O5
Molecular Weight336.23 g/mol
Exact Mass336.07
IUPAC Name(4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)N(c2ncccn2)C[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10N4O3.C2HF3O2/c1-12-6(7(14)15)5-13(9(12)16)8-10-3-2-4-11-8;3-2(4,5)1(6)7/h2-4,6H,5H2,1H3,(H,14,15);(H,6,7)/t6-;/m0./s1
InChIKeyADKCCWOOTQHWNW-RGMNGODLSA-N
XLogP0.43
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-2-oxo-1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-imidazolidinecarboxylic acid
CID 67103550
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
1-Tert-butyl-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate
CID 87548877
3-Methyl-1-(2-methylpropyl)-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-ium-4-carboxylate
CID 87548880
3-methyl-2-oxo-1-(2-pyrimidinyl)-4-imidazolidinecarboxylic acid TFA salt
CID 131728808
2-[(5S)-3-(5-fluoropyrimidin-2-yl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]acetic acid
CID 140625295
2-[(5S)-2-oxo-5-propan-2-yl-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid
CID 140625323
4,4,4-Trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
CID 63067208
3-butyl-2-hydroxy-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one
CID 75490115
2-[[2-Oxo-2-(pyrimidin-2-ylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258867

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 131728809) is (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CN1C(=O)N(c2ncccn2)C[C@H]1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ADKCCWOOTQHWNW-RGMNGODLSA-N. The full InChI is InChI=1S/C9H10N4O3.C2HF3O2/c1-12-6(7(14)15)5-13(9(12)16)8-10-3-2-4-11-8;3-2(4,5)1(6)7/h2-4,6H,5H2,1H3,(H,14,15);(H,6,7)/t6-;/m0./s1.
What are the key properties of (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 336.23 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131728809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).