(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid

C28H25FN2O4 — CID 40919855

IUPAC(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
SMILESCc1cc(C)nc(O[C@@H](C(=O)O)[C@@](OCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1
InChIInChI=1S/C28H25FN2O4/c1-19-17-20(2)31-27(30-19)35-25(26(32)33)28(22-11-7-4-8-12-22,23-13-15-24(29)16-14-23)34-18-21-9-5-3-6-10-21/h3-17,25H,18H2,1-2H3,(H,32,33)/t25-,28+/m0/s1
InChIKeyDVSLBDAAWVEUTF-LBNVMWSVSA-N
MW472.52 g/mol
LogP5.23
Rot. Bonds9

About (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid

(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid (PubChem CID 40919855) has the molecular formula C28H25FN2O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
PubChem CID40919855
Molecular FormulaC28H25FN2O4
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Name(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
SMILESCc1cc(C)nc(O[C@@H](C(=O)O)[C@@](OCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1
InChIInChI=1S/C28H25FN2O4/c1-19-17-20(2)31-27(30-19)35-25(26(32)33)28(22-11-7-4-8-12-22,23-13-15-24(29)16-14-23)34-18-21-9-5-3-6-10-21/h3-17,25H,18H2,1-2H3,(H,32,33)/t25-,28+/m0/s1
InChIKeyDVSLBDAAWVEUTF-LBNVMWSVSA-N
XLogP5.23
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 40884433
(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 70027533
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-hydroxy-3,3-diphenylpropanoic acid
CID 25183811
3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 18756226
3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid
CID 4263476
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid
CID 18756206
(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 25217500
3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid
CID 174746694
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
CID 23000154
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid
CID 139928470

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid?
The IUPAC name of (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid (CID 40919855) is (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid is Cc1cc(C)nc(O[C@@H](C(=O)O)[C@@](OCc2ccccc2)(c2ccccc2)c2ccc(F)cc2)n1.
What is the InChIKey of (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid?
The InChIKey is DVSLBDAAWVEUTF-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-19-17-20(2)31-27(30-19)35-25(26(32)33)28(22-11-7-4-8-12-22,23-13-15-24(29)16-14-23)34-18-21-9-5-3-6-10-21/h3-17,25H,18H2,1-2H3,(H,32,33)/t25-,28+/m0/s1.
What are the key properties of (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid?
(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid has a molecular weight of 472.52 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 40919855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).