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

C27H30N6O6 — CID 18737109

IUPAC2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C27H30N6O6/c1-34-19-10-7-16(13-22(19)37-4)28-25-31-26(29-17-8-11-20(35-2)23(14-17)38-5)33-27(32-25)30-18-9-12-21(36-3)24(15-18)39-6/h7-15H,1-6H3,(H3,28,29,30,31,32,33)
InChIKeyDMOAVQGHXVWYCE-UHFFFAOYSA-N
MW534.57 g/mol
LogP5.15
Rot. Bonds12

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

2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 18737109) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID18737109
Molecular FormulaC27H30N6O6
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C27H30N6O6/c1-34-19-10-7-16(13-22(19)37-4)28-25-31-26(29-17-8-11-20(35-2)23(14-17)38-5)33-27(32-25)30-18-9-12-21(36-3)24(15-18)39-6/h7-15H,1-6H3,(H3,28,29,30,31,32,33)
InChIKeyDMOAVQGHXVWYCE-UHFFFAOYSA-N
XLogP5.15
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 55.15
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(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 18737109) is 2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3ccc(OC)c(OC)c3)n2)cc1OC.
What is the InChIKey of 2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DMOAVQGHXVWYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-34-19-10-7-16(13-22(19)37-4)28-25-31-26(29-17-8-11-20(35-2)23(14-17)38-5)33-27(32-25)30-18-9-12-21(36-3)24(15-18)39-6/h7-15H,1-6H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 534.57 g/mol, XLogP of 5.15, 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(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 18737109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).