2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid

C14H17F3N4O3 — CID 140625330

IUPAC2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid
SMILESCC[C@H](C)[C@H]1CN(c2ncc(C(F)(F)F)cn2)C(=O)N1CC(=O)O
InChIInChI=1S/C14H17F3N4O3/c1-3-8(2)10-6-21(13(24)20(10)7-11(22)23)12-18-4-9(5-19-12)14(15,16)17/h4-5,8,10H,3,6-7H2,1-2H3,(H,22,23)/t8-,10+/m0/s1
InChIKeyDBXYZBHINOQBTA-WCBMZHEXSA-N
MW346.31 g/mol
LogP2.24
Rot. Bonds5

About 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid

2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid (PubChem CID 140625330) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid
PubChem CID140625330
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid
SMILESCC[C@H](C)[C@H]1CN(c2ncc(C(F)(F)F)cn2)C(=O)N1CC(=O)O
InChIInChI=1S/C14H17F3N4O3/c1-3-8(2)10-6-21(13(24)20(10)7-11(22)23)12-18-4-9(5-19-12)14(15,16)17/h4-5,8,10H,3,6-7H2,1-2H3,(H,22,23)/t8-,10+/m0/s1
InChIKeyDBXYZBHINOQBTA-WCBMZHEXSA-N
XLogP2.24
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742198
N,N-dimethyl-2-[9-(5-methylpyrimidin-2-yl)-1,9-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742686
2-[9-(5-fluoropyrimidin-2-yl)-1,9-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118742689
[(5-{[(Cyclopentylmethyl)(methyl)amino]methyl}pyrimidin-2-YL)(methyl)amino]acetic acid
CID 122558273
2-[methyl-[5-[[(2S)-2-propylpyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
CID 125445922
1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127022342
2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 127022485
8-[5-(Trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 66700748
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-[2-Methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid
CID 118917831

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid (CID 140625330) is 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid is CC[C@H](C)[C@H]1CN(c2ncc(C(F)(F)F)cn2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid?
The InChIKey is DBXYZBHINOQBTA-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-3-8(2)10-6-21(13(24)20(10)7-11(22)23)12-18-4-9(5-19-12)14(15,16)17/h4-5,8,10H,3,6-7H2,1-2H3,(H,22,23)/t8-,10+/m0/s1.
What are the key properties of 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid?
2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid has a molecular weight of 346.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid is sourced from PubChem (CID 140625330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).