2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid

C22H22N2O5 — CID 25183520

IUPAC2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(CO)n1)C(=O)O
InChIInChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27)
InChIKeyPDUAYPFMBRYSNN-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.70
Rot. Bonds8

About 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid

2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid (PubChem CID 25183520) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
PubChem CID25183520
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(CO)n1)C(=O)O
InChIInChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27)
InChIKeyPDUAYPFMBRYSNN-UHFFFAOYSA-N
XLogP2.70
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 25217500
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
(2S)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 41068863
2-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
CID 142161036
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-hydroxy-3,3-diphenylpropanoic acid
CID 25183811
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
3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
CID 23000154
(2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid
CID 142845192
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid?
The IUPAC name of 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid (CID 25183520) is 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid.
What is the SMILES notation for 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid?
The canonical SMILES for 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid is COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(CO)n1)C(=O)O.
What is the InChIKey of 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid?
The InChIKey is PDUAYPFMBRYSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid?
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 25183520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).