3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid

C24H26N2O4 — CID 174746694

IUPAC3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid
SMILESCOC(Cc1ccccc1)(Cc1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C24H26N2O4/c1-17-14-18(2)26-23(25-17)30-21(22(27)28)24(29-3,15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-14,21H,15-16H2,1-3H3,(H,27,28)
InChIKeyBRCBISKPBMZYNK-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.80
Rot. Bonds9

About 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid

3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid (PubChem CID 174746694) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid
PubChem CID174746694
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid
SMILESCOC(Cc1ccccc1)(Cc1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C24H26N2O4/c1-17-14-18(2)26-23(25-17)30-21(22(27)28)24(29-3,15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-14,21H,15-16H2,1-3H3,(H,27,28)
InChIKeyBRCBISKPBMZYNK-UHFFFAOYSA-N
XLogP3.80
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-hydroxy-3,3-diphenylpropanoic acid
CID 25183811
(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 25217500
(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
CID 40919855
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 40884433
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 70027533
3-amino-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 15860373
3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid
CID 139894124
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid
CID 139928470
3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 18756226
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid
CID 18756206

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid?
The IUPAC name of 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid (CID 174746694) is 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid.
What is the SMILES notation for 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid?
The canonical SMILES for 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid is COC(Cc1ccccc1)(Cc1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid?
The InChIKey is BRCBISKPBMZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-17-14-18(2)26-23(25-17)30-21(22(27)28)24(29-3,15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-14,21H,15-16H2,1-3H3,(H,27,28).
What are the key properties of 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid?
3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid is sourced from PubChem (CID 174746694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).