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

C13H15F3N4O3 — CID 140625332

IUPAC2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid
SMILESCC(C)[C@H]1CN(c2cnc(C(F)(F)F)nc2)C(=O)N1CC(=O)O
InChIInChI=1S/C13H15F3N4O3/c1-7(2)9-5-19(12(23)20(9)6-10(21)22)8-3-17-11(18-4-8)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3,(H,21,22)/t9-/m1/s1
InChIKeyZINAVJUMVVHQBU-SECBINFHSA-N
MW332.28 g/mol
LogP1.85
Rot. Bonds4

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

2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid (PubChem CID 140625332) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid
PubChem CID140625332
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Name2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid
SMILESCC(C)[C@H]1CN(c2cnc(C(F)(F)F)nc2)C(=O)N1CC(=O)O
InChIInChI=1S/C13H15F3N4O3/c1-7(2)9-5-19(12(23)20(9)6-10(21)22)8-3-17-11(18-4-8)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3,(H,21,22)/t9-/m1/s1
InChIKeyZINAVJUMVVHQBU-SECBINFHSA-N
XLogP1.85
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-propan-2-yl-1-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-2-one
CID 140625285
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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 155168143
Tert-butyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 155168144
[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 155168148
[1-[2-(Trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 155168149
Tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate
CID 162745587
3-[5-[3-(Trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylic acid
CID 169723376
(2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 170155566

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid (CID 140625332) is 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid is CC(C)[C@H]1CN(c2cnc(C(F)(F)F)nc2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid?
The InChIKey is ZINAVJUMVVHQBU-SECBINFHSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c1-7(2)9-5-19(12(23)20(9)6-10(21)22)8-3-17-11(18-4-8)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3,(H,21,22)/t9-/m1/s1.
What are the key properties of 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid?
2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid has a molecular weight of 332.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-oxo-5-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]imidazolidin-1-yl]acetic acid is sourced from PubChem (CID 140625332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).