2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C75H63F3N30O5 — CID 158466051

About 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 158466051) has the molecular formula C75H63F3N30O5 and a molecular weight of 1521.53 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 158466051
• Molecular Formula: C75H63F3N30O5
• Molecular Weight: 1521.53 g/mol
• Exact Mass: 1520.55
• IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• SMILES: Cc1nc2ccccc2n1-c1nc(N)nc(Nc2ccc3c(c2)OCO3)n1.Cc1nc2ccccc2n1-c1nc(N)nc(Nc2cnc3ccccc3c2)n1.Cc1nc2ccccc2n1-c1nc(NCCO)nc(Nc2ccc3c(c2)OCO3)n1.Cc1nc2ncccc2n1-c1nc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C20H16N8.C20H19N7O3.C18H15N7O2.C17H13F3N8/c1-12-23-16-8-4-5-9-17(16)28(12)20-26-18(21)25-19(27-20)24-14-10-13-6-2-3-7-15(13)22-11-14;1-12-22-14-4-2-3-5-15(14)27(12)20-25-18(21-8-9-28)24-19(26-20)23-13-6-7-16-17(10-13)30-11-29-16;1-10-20-12-4-2-3-5-13(12)25(10)18-23-16(19)22-17(24-18)21-11-6-7-14-15(8-11)27-9-26-14;1-9-23-13-12(3-2-8-22-13)28(9)16-26-14(21)25-15(27-16)24-11-6-4-10(5-7-11)17(18,19)20/h2-11H,1H3,(H3,21,24,25,26,27);2-7,10,28H,8-9,11H2,1H3,(H2,21,23,24,25,26);2-8H,9H2,1H3,(H3,19,21,22,23,24);2-8H,1H3,(H3,21,24,25,26,27)
• InChIKey: HFTLGJRXJLLTKE-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 447.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1521.53
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 158466051) is 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is Cc1nc2ccccc2n1-c1nc(N)nc(Nc2ccc3c(c2)OCO3)n1.Cc1nc2ccccc2n1-c1nc(N)nc(Nc2cnc3ccccc3c2)n1.Cc1nc2ccccc2n1-c1nc(NCCO)nc(Nc2ccc3c(c2)OCO3)n1.Cc1nc2ncccc2n1-c1nc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is HFTLGJRXJLLTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8.C20H19N7O3.C18H15N7O2.C17H13F3N8/c1-12-23-16-8-4-5-9-17(16)28(12)20-26-18(21)25-19(27-20)24-14-10-13-6-2-3-7-15(13)22-11-14;1-12-22-14-4-2-3-5-15(14)27(12)20-25-18(21-8-9-28)24-19(26-20)23-13-6-7-16-17(10-13)30-11-29-16;1-10-20-12-4-2-3-5-13(12)25(10)18-23-16(19)22-17(24-18)21-11-6-7-14-15(8-11)27-9-26-14;1-9-23-13-12(3-2-8-22-13)28(9)16-26-14(21)25-15(27-16)24-11-6-4-10(5-7-11)17(18,19)20/h2-11H,1H3,(H3,21,24,25,26,27);2-7,10,28H,8-9,11H2,1H3,(H2,21,23,24,25,26);2-8H,9H2,1H3,(H3,19,21,22,23,24);2-8H,1H3,(H3,21,24,25,26,27).

What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?

2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1521.53 g/mol, XLogP of 11.62, 15 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158466051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).