2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid

C23H19FN4O4 — CID 175993496

IUPAC2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid
SMILESC[C@@H](Nc1cnc(-c2ccccc2F)n(CC(=O)O)c1=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C23H19FN4O4/c1-14(19-13-32-22(27-19)15-7-3-2-4-8-15)26-18-11-25-21(16-9-5-6-10-17(16)24)28(23(18)31)12-20(29)30/h2-11,13-14,26H,12H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyCYOOFUICBCGQFZ-CQSZACIVSA-N
MW434.43 g/mol
LogP3.96
Rot. Bonds7

About 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid

2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid (PubChem CID 175993496) has the molecular formula C23H19FN4O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid
PubChem CID175993496
Molecular FormulaC23H19FN4O4
Molecular Weight434.43 g/mol
Exact Mass434.14
IUPAC Name2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid
SMILESC[C@@H](Nc1cnc(-c2ccccc2F)n(CC(=O)O)c1=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C23H19FN4O4/c1-14(19-13-32-22(27-19)15-7-3-2-4-8-15)26-18-11-25-21(16-9-5-6-10-17(16)24)28(23(18)31)12-20(29)30/h2-11,13-14,26H,12H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyCYOOFUICBCGQFZ-CQSZACIVSA-N
XLogP3.96
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 170789442
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
2-[6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-5-yl)ethyl]amino]-2-piperidin-1-ylpyrimidin-1-yl]acetic acid
CID 170789736
2-[2-(2-fluorophenyl)-6-methylimidazo[4,5-b]pyridin-3-yl]acetic acid
CID 82061424
3-(2-cyclobutylideneethyl)-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
CID 170789625
CID 170789185
CID 170789185
2-[5-benzamido-2-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10199998
2-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
2-[5-[[3-fluoro-4-(3-methoxyphenyl)benzoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 175993533
2-[6-oxo-5-[[(1R)-1-(5-phenylthiophen-2-yl)ethyl]amino]-2-piperidin-1-ylpyrimidin-1-yl]acetic acid
CID 170789204
2-(2-phenyl-1,3-oxazol-4-yl)propan-1-ol
CID 115084305
ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
CID 170790132

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid (CID 175993496) is 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid is C[C@@H](Nc1cnc(-c2ccccc2F)n(CC(=O)O)c1=O)c1coc(-c2ccccc2)n1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid?
The InChIKey is CYOOFUICBCGQFZ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19FN4O4/c1-14(19-13-32-22(27-19)15-7-3-2-4-8-15)26-18-11-25-21(16-9-5-6-10-17(16)24)28(23(18)31)12-20(29)30/h2-11,13-14,26H,12H2,1H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid?
2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid has a molecular weight of 434.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 175993496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).