[4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol

C28H31N5O6 — CID 58029206

About [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol

[4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol (PubChem CID 58029206) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol.

Molecular Properties

• Compound Name: [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol
• PubChem CID: 58029206
• Molecular Formula: C28H31N5O6
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.23
• IUPAC Name: [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol
• SMILES: COc1ccc(Nc2nc(Cc3ccc(OC)c(OC)c3)nc(Nc3ccc(CO)c(OC)c3)n2)cc1CO
• InChI: InChI=1S/C28H31N5O6/c1-36-22-10-8-20(13-19(22)16-35)29-27-31-26(12-17-5-9-23(37-2)25(11-17)39-4)32-28(33-27)30-21-7-6-18(15-34)24(14-21)38-3/h5-11,13-14,34-35H,12,15-16H2,1-4H3,(H2,29,30,31,32,33)
• InChIKey: GPOHEOQQJIUYNR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 140.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol?

The IUPAC name of [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol (CID 58029206) is [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol.

What is the SMILES notation for [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol?

The canonical SMILES for [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol is COc1ccc(Nc2nc(Cc3ccc(OC)c(OC)c3)nc(Nc3ccc(CO)c(OC)c3)n2)cc1CO.

What is the InChIKey of [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol?

The InChIKey is GPOHEOQQJIUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-36-22-10-8-20(13-19(22)16-35)29-27-31-26(12-17-5-9-23(37-2)25(11-17)39-4)32-28(33-27)30-21-7-6-18(15-34)24(14-21)38-3/h5-11,13-14,34-35H,12,15-16H2,1-4H3,(H2,29,30,31,32,33).

What are the key properties of [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol?

[4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol has a molecular weight of 533.59 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-[3-(hydroxymethyl)-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-methoxyphenyl]methanol is sourced from PubChem (CID 58029206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).