2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile

C38H36N4O6 — CID 158760959

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile
SMILESCOC(c1ccccc1)(c1ccccc1)C(O)C#N.COc1cc(OC)nc(OC(C#N)C(OC)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H21N3O4.C16H15NO2/c1-26-19-14-20(27-2)25-21(24-19)29-18(15-23)22(28-3,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-19-16(15(18)12-17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h4-14,18H,1-3H3;2-11,15,18H,1H3
InChIKeyIOQVIWWYDPZWGG-UHFFFAOYSA-N
MW644.73 g/mol
LogP5.82
Rot. Bonds12

About 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile

2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile (PubChem CID 158760959) has the molecular formula C38H36N4O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile
PubChem CID158760959
Molecular FormulaC38H36N4O6
Molecular Weight644.73 g/mol
Exact Mass644.26
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile
SMILESCOC(c1ccccc1)(c1ccccc1)C(O)C#N.COc1cc(OC)nc(OC(C#N)C(OC)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H21N3O4.C16H15NO2/c1-26-19-14-20(27-2)25-21(24-19)29-18(15-23)22(28-3,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-19-16(15(18)12-17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h4-14,18H,1-3H3;2-11,15,18H,1H3
InChIKeyIOQVIWWYDPZWGG-UHFFFAOYSA-N
XLogP5.82
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile (CID 158760959) is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile is COC(c1ccccc1)(c1ccccc1)C(O)C#N.COc1cc(OC)nc(OC(C#N)C(OC)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile?
The InChIKey is IOQVIWWYDPZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4.C16H15NO2/c1-26-19-14-20(27-2)25-21(24-19)29-18(15-23)22(28-3,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-19-16(15(18)12-17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h4-14,18H,1-3H3;2-11,15,18H,1H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile?
2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile has a molecular weight of 644.73 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanenitrile;2-hydroxy-3-methoxy-3,3-diphenylpropanenitrile is sourced from PubChem (CID 158760959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).