4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol

C22H31BrN8O2 — CID 145343691

About 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol

4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol (PubChem CID 145343691) has the molecular formula C22H31BrN8O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol.

Molecular Properties

• Compound Name: 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol
• PubChem CID: 145343691
• Molecular Formula: C22H31BrN8O2
• Molecular Weight: 519.45 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol
• SMILES: CO.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2cccc(Br)c2)n1
• InChI: InChI=1S/C21H27BrN8O.CH4O/c1-29(2)8-9-30(3)18-12-19(31-4)17(11-16(18)23)27-21-25-13-24-20(28-21)26-15-7-5-6-14(22)10-15;1-2/h5-7,10-13H,8-9,23H2,1-4H3,(H2,24,25,26,27,28);2H,1H3
• InChIKey: ZIKRCWAQGHAFHW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol?

The IUPAC name of 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol (CID 145343691) is 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol.

What is the SMILES notation for 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol?

The canonical SMILES for 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol is CO.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2cccc(Br)c2)n1.

What is the InChIKey of 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol?

The InChIKey is ZIKRCWAQGHAFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN8O.CH4O/c1-29(2)8-9-30(3)18-12-19(31-4)17(11-16(18)23)27-21-25-13-24-20(28-21)26-15-7-5-6-14(22)10-15;1-2/h5-7,10-13H,8-9,23H2,1-4H3,(H2,24,25,26,27,28);2H,1H3.

What are the key properties of 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol?

4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol has a molecular weight of 519.45 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol is sourced from PubChem (CID 145343691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).