2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine

C31H25BrN10S2 — CID 158579818

About 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine

2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 158579818) has the molecular formula C31H25BrN10S2 and a molecular weight of 681.65 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 158579818
• Molecular Formula: C31H25BrN10S2
• Molecular Weight: 681.65 g/mol
• Exact Mass: 680.09
• IUPAC Name: 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine
• SMILES: Cc1cccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4cccc(Br)c4)n3)n2)c1
• InChI: InChI=1S/C31H25BrN10S2/c1-18-8-6-9-19(16-18)26-37-28(33)41-30(39-26)35-22-12-2-4-14-24(22)43-44-25-15-5-3-13-23(25)36-31-40-27(38-29(34)42-31)20-10-7-11-21(32)17-20/h2-17H,1H3,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
• InChIKey: AALHOTRDRQLUEB-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 153.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.65
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine (CID 158579818) is 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine is Cc1cccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4cccc(Br)c4)n3)n2)c1.

What is the InChIKey of 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is AALHOTRDRQLUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN10S2/c1-18-8-6-9-19(16-18)26-37-28(33)41-30(39-26)35-22-12-2-4-14-24(22)43-44-25-15-5-3-13-23(25)36-31-40-27(38-29(34)42-31)20-10-7-11-21(32)17-20/h2-17H,1H3,(H3,33,35,37,39,41)(H3,34,36,38,40,42).

What are the key properties of 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine?

2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 681.65 g/mol, XLogP of 7.91, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[[2-[[4-amino-6-(3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158579818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).