benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride

C54H55ClN6O5 — CID 158170679

About benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride

benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride (PubChem CID 158170679) has the molecular formula C54H55ClN6O5 and a molecular weight of 903.52 g/mol. Its IUPAC name is benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride.

Molecular Properties

• Compound Name: benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride
• PubChem CID: 158170679
• Molecular Formula: C54H55ClN6O5
• Molecular Weight: 903.52 g/mol
• Exact Mass: 902.39
• IUPAC Name: benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride
• SMILES: COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1C=O.COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1C[NH2+]Cc1ccccc1.NCc1ccccc1.[Cl-]
• InChI: InChI=1S/C27H27N3O2.C20H18N2O3.C7H9N.ClH/c1-31-26-13-12-21(14-22(26)18-28-17-20-8-4-3-5-9-20)15-23-16-25(30-19-29-23)24-10-6-7-11-27(24)32-2;1-24-19-8-7-14(9-15(19)12-23)10-16-11-18(22-13-21-16)17-5-3-4-6-20(17)25-2;8-6-7-4-2-1-3-5-7;/h3-14,16,19,28H,15,17-18H2,1-2H3;3-9,11-13H,10H2,1-2H3;1-5H,6,8H2;1H
• InChIKey: ZNSAODIXHDRIRF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride?

The IUPAC name of benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride (CID 158170679) is benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride.

What is the SMILES notation for benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride?

The canonical SMILES for benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride is COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1C=O.COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1C[NH2+]Cc1ccccc1.NCc1ccccc1.[Cl-].

What is the InChIKey of benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride?

The InChIKey is ZNSAODIXHDRIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.C20H18N2O3.C7H9N.ClH/c1-31-26-13-12-21(14-22(26)18-28-17-20-8-4-3-5-9-20)15-23-16-25(30-19-29-23)24-10-6-7-11-27(24)32-2;1-24-19-8-7-14(9-15(19)12-23)10-16-11-18(22-13-21-16)17-5-3-4-6-20(17)25-2;8-6-7-4-2-1-3-5-7;/h3-14,16,19,28H,15,17-18H2,1-2H3;3-9,11-13H,10H2,1-2H3;1-5H,6,8H2;1H.

What are the key properties of benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride?

benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride has a molecular weight of 903.52 g/mol, XLogP of 5.73, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride is sourced from PubChem (CID 158170679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).