(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid

C22H22N2O4 — CID 6918493

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IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
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
InChIKeyOUJTZYPIHDYQMC-LJQANCHMSA-N
MW378.43 g/mol
LogP3.52
Rot. Bonds7

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid (PubChem CID 6918493) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
PubChem CID6918493
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
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
InChIKeyOUJTZYPIHDYQMC-LJQANCHMSA-N
XLogP3.52
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid with MolForge

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Related Compounds

Darusentan
CID 177236
Ambrisentan, (A+-)-
CID 197712
Feloprentan
CID 9893800
3-Methoxy-2-(4-methoxy-6-methyl-pyrimidin-2-yloxy)-3,3-diphenyl-propionic acid
CID 9865409
3-Methoxy-2-(4-methoxy-6,7-dihydro-5H-cyclopentapyrimidin-2-yl-oxy)-3,3-diphenylpropionic acid
CID 10432263
2-(4,6-Diethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid
CID 10763862
2-(4-Ethyl-6-methyl-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid
CID 10786696
3-Methoxy-2-[(4-methylpyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid
CID 5122650
2-[(4,6-Dimethylpyrimidin-2-yl)oxy]-3,3-diphenyl-3-(2-phenylethoxy)propanoic acid
CID 3921421
2-[(4,6-Dimethylpyrimidine-2-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethoxy]-3,3-diphenylpropionic acid
CID 6433100
Darusentan, (+/-)-
CID 9953358
2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3,3-diphenyl-3-(3-p-tolyl-propoxy)-propionic acid
CID 10505434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid (CID 6918493) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid is COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid?
The InChIKey is OUJTZYPIHDYQMC-LJQANCHMSA-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.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 6918493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).