(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid

C22H22N2O4 — CID 25217500

IUPAC(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
SMILES[2H]C([2H])([2H])c1cc(C)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1/i1D3
InChIKeyOUJTZYPIHDYQMC-ZDRPVFGASA-N
MW381.45 g/mol
LogP3.52
Rot. Bonds8

About (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid

(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid (PubChem CID 25217500) has the molecular formula C22H22N2O4 and a molecular weight of 381.45 g/mol. Its IUPAC name is (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
PubChem CID25217500
Molecular FormulaC22H22N2O4
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
SMILES[2H]C([2H])([2H])c1cc(C)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1/i1D3
InChIKeyOUJTZYPIHDYQMC-ZDRPVFGASA-N
XLogP3.52
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
(2S)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 41068863
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-hydroxy-3,3-diphenylpropanoic acid
CID 25183811
2-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
CID 142161036
3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid
CID 4263476
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839
(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 40884433
(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
CID 40919855
3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid
CID 174746694
6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
CID 76639746
(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 70027533

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid?
The IUPAC name of (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid (CID 25217500) is (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid.
What is the SMILES notation for (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid?
The canonical SMILES for (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid is [2H]C([2H])([2H])c1cc(C)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid?
The InChIKey is OUJTZYPIHDYQMC-ZDRPVFGASA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1/i1D3.
What are the key properties of (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid?
(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid has a molecular weight of 381.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 25217500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).