3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride

C34H34ClN3O3 — CID 139537229

About 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride

3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride (PubChem CID 139537229) has the molecular formula C34H34ClN3O3 and a molecular weight of 568.12 g/mol. Its IUPAC name is 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride
• PubChem CID: 139537229
• Molecular Formula: C34H34ClN3O3
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride
• SMILES: Cc1c(COc2ccc(C3=NCCCN3CCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.Cl
• InChI: InChI=1S/C34H33N3O3.ClH/c1-25-29(12-6-13-31(25)28-10-3-2-4-11-28)24-39-30-14-15-32(34-36-16-7-17-37(34)18-19-38)33(21-30)40-23-27-9-5-8-26(20-27)22-35;/h2-6,8-15,20-21,38H,7,16-19,23-24H2,1H3;1H
• InChIKey: GDJWSFKGTZQJMC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 78.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride?

The IUPAC name of 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride (CID 139537229) is 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride.

What is the SMILES notation for 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride?

The canonical SMILES for 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride is Cc1c(COc2ccc(C3=NCCCN3CCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.Cl.

What is the InChIKey of 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride?

The InChIKey is GDJWSFKGTZQJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3.ClH/c1-25-29(12-6-13-31(25)28-10-3-2-4-11-28)24-39-30-14-15-32(34-36-16-7-17-37(34)18-19-38)33(21-30)40-23-27-9-5-8-26(20-27)22-35;/h2-6,8-15,20-21,38H,7,16-19,23-24H2,1H3;1H.

What are the key properties of 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride?

3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride has a molecular weight of 568.12 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(2-hydroxyethyl)-5,6-dihydro-4H-pyrimidin-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 139537229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).