2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid

C13H17FN4O3 — CID 140625302

IUPAC2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid
SMILESCC[C@H](C)[C@H]1CN(c2ncc(F)cn2)C(=O)N1CC(=O)O
InChIInChI=1S/C13H17FN4O3/c1-3-8(2)10-6-18(12-15-4-9(14)5-16-12)13(21)17(10)7-11(19)20/h4-5,8,10H,3,6-7H2,1-2H3,(H,19,20)/t8-,10+/m0/s1
InChIKeyCIHPZALZODUTOR-WCBMZHEXSA-N
MW296.30 g/mol
LogP1.36
Rot. Bonds5

About 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid

2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid (PubChem CID 140625302) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid
PubChem CID140625302
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid
SMILESCC[C@H](C)[C@H]1CN(c2ncc(F)cn2)C(=O)N1CC(=O)O
InChIInChI=1S/C13H17FN4O3/c1-3-8(2)10-6-18(12-15-4-9(14)5-16-12)13(21)17(10)7-11(19)20/h4-5,8,10H,3,6-7H2,1-2H3,(H,19,20)/t8-,10+/m0/s1
InChIKeyCIHPZALZODUTOR-WCBMZHEXSA-N
XLogP1.36
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid with MolForge

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Related Compounds

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)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 127022138
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
2-[2-Oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3-diazaspiro[4.5]decan-1-yl]acetic acid
CID 140248321
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
2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]acetic acid
CID 140625330

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid (CID 140625302) is 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid is CC[C@H](C)[C@H]1CN(c2ncc(F)cn2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid?
The InChIKey is CIHPZALZODUTOR-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-3-8(2)10-6-18(12-15-4-9(14)5-16-12)13(21)17(10)7-11(19)20/h4-5,8,10H,3,6-7H2,1-2H3,(H,19,20)/t8-,10+/m0/s1.
What are the key properties of 2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid?
2-[(5S)-5-[(2S)-butan-2-yl]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid has a molecular weight of 296.30 g/mol, XLogP of 1.36, 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]-3-(5-fluoropyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 140625302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).