2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

C30H36N6O6 — CID 18737106

IUPAC2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(Nc2nc(Nc3cc(OC)c(C)cc3OC)nc(Nc3cc(OC)c(C)cc3OC)n2)c(OC)cc1C
InChIInChI=1S/C30H36N6O6/c1-16-10-25(40-7)19(13-22(16)37-4)31-28-34-29(32-20-14-23(38-5)17(2)11-26(20)41-8)36-30(35-28)33-21-15-24(39-6)18(3)12-27(21)42-9/h10-15H,1-9H3,(H3,31,32,33,34,35,36)
InChIKeyCBVNNVGGXLHEGE-UHFFFAOYSA-N
MW576.65 g/mol
LogP6.08
Rot. Bonds12

About 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 18737106) has the molecular formula C30H36N6O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID18737106
Molecular FormulaC30H36N6O6
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC Name2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(Nc2nc(Nc3cc(OC)c(C)cc3OC)nc(Nc3cc(OC)c(C)cc3OC)n2)c(OC)cc1C
InChIInChI=1S/C30H36N6O6/c1-16-10-25(40-7)19(13-22(16)37-4)31-28-34-29(32-20-14-23(38-5)17(2)11-26(20)41-8)36-30(35-28)33-21-15-24(39-6)18(3)12-27(21)42-9/h10-15H,1-9H3,(H3,31,32,33,34,35,36)
InChIKeyCBVNNVGGXLHEGE-UHFFFAOYSA-N
XLogP6.08
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 18737106) is 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is COc1cc(Nc2nc(Nc3cc(OC)c(C)cc3OC)nc(Nc3cc(OC)c(C)cc3OC)n2)c(OC)cc1C.
What is the InChIKey of 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CBVNNVGGXLHEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O6/c1-16-10-25(40-7)19(13-22(16)37-4)31-28-34-29(32-20-14-23(38-5)17(2)11-26(20)41-8)36-30(35-28)33-21-15-24(39-6)18(3)12-27(21)42-9/h10-15H,1-9H3,(H3,31,32,33,34,35,36).
What are the key properties of 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 576.65 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(2,5-dimethoxy-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 18737106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).