2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine

C28H34N12O4 — CID 138455949

About 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine

2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 138455949) has the molecular formula C28H34N12O4 and a molecular weight of 602.66 g/mol. Its IUPAC name is 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 138455949
• Molecular Formula: C28H34N12O4
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.28
• IUPAC Name: 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
• SMILES: CN(C)c1nc(NCc2ccc3c(c2)OCO3)nc(N(C)CC2Oc3ccc(CCN(C)c4nc(N)nc(N)n4)cc3O2)n1
• InChI: InChI=1S/C28H34N12O4/c1-38(2)26-35-25(31-13-17-6-7-18-20(12-17)42-15-41-18)36-28(37-26)40(4)14-22-43-19-8-5-16(11-21(19)44-22)9-10-39(3)27-33-23(29)32-24(30)34-27/h5-8,11-12,22H,9-10,13-15H2,1-4H3,(H,31,35,36,37)(H4,29,30,32,33,34)
• InChIKey: CDVHSOSKIIUBOI-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 188.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 138455949) is 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine is CN(C)c1nc(NCc2ccc3c(c2)OCO3)nc(N(C)CC2Oc3ccc(CCN(C)c4nc(N)nc(N)n4)cc3O2)n1.

What is the InChIKey of 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is CDVHSOSKIIUBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N12O4/c1-38(2)26-35-25(31-13-17-6-7-18-20(12-17)42-15-41-18)36-28(37-26)40(4)14-22-43-19-8-5-16(11-21(19)44-22)9-10-39(3)27-33-23(29)32-24(30)34-27/h5-8,11-12,22H,9-10,13-15H2,1-4H3,(H,31,35,36,37)(H4,29,30,32,33,34).

What are the key properties of 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine?

2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 602.66 g/mol, XLogP of 1.54, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 138455949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).