6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine

C44H54N12O8 — CID 177395359

IUPAC6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CNc2nc(NCCNc3nc(NCc4ccc(OC)c(OC)c4)nc(NCc4ccc(OC)c(OC)c4)n3)nc(NCc3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C44H54N12O8/c1-57-31-13-9-27(19-35(31)61-5)23-47-41-51-39(52-42(55-41)48-24-28-10-14-32(58-2)36(20-28)62-6)45-17-18-46-40-53-43(49-25-29-11-15-33(59-3)37(21-29)63-7)56-44(54-40)50-26-30-12-16-34(60-4)38(22-30)64-8/h9-16,19-22H,17-18,23-26H2,1-8H3,(H3,45,47,48,51,52,55)(H3,46,49,50,53,54,56)
InChIKeyOYFFCWZWZSEBSR-UHFFFAOYSA-N
MW878.99 g/mol
LogP6.10
Rot. Bonds25

About 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine

6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 177395359) has the molecular formula C44H54N12O8 and a molecular weight of 878.99 g/mol. Its IUPAC name is 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID177395359
Molecular FormulaC44H54N12O8
Molecular Weight878.99 g/mol
Exact Mass878.42
IUPAC Name6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CNc2nc(NCCNc3nc(NCc4ccc(OC)c(OC)c4)nc(NCc4ccc(OC)c(OC)c4)n3)nc(NCc3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C44H54N12O8/c1-57-31-13-9-27(19-35(31)61-5)23-47-41-51-39(52-42(55-41)48-24-28-10-14-32(58-2)36(20-28)62-6)45-17-18-46-40-53-43(49-25-29-11-15-33(59-3)37(21-29)63-7)56-44(54-40)50-26-30-12-16-34(60-4)38(22-30)64-8/h9-16,19-22H,17-18,23-26H2,1-8H3,(H3,45,47,48,51,52,55)(H3,46,49,50,53,54,56)
InChIKeyOYFFCWZWZSEBSR-UHFFFAOYSA-N
XLogP6.10
TPSA223.36 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500878.99
LogP ≤ 56.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
4-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112922720
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907124
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762
4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917979
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112922789
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916090
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazol-3-amine
CID 75355483
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
4-N-(5-chloro-2-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922812
4-N-(3-chloro-4-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922814

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 177395359) is 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is COc1ccc(CNc2nc(NCCNc3nc(NCc4ccc(OC)c(OC)c4)nc(NCc4ccc(OC)c(OC)c4)n3)nc(NCc3ccc(OC)c(OC)c3)n2)cc1OC.
What is the InChIKey of 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is OYFFCWZWZSEBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N12O8/c1-57-31-13-9-27(19-35(31)61-5)23-47-41-51-39(52-42(55-41)48-24-28-10-14-32(58-2)36(20-28)62-6)45-17-18-46-40-53-43(49-25-29-11-15-33(59-3)37(21-29)63-7)56-44(54-40)50-26-30-12-16-34(60-4)38(22-30)64-8/h9-16,19-22H,17-18,23-26H2,1-8H3,(H3,45,47,48,51,52,55)(H3,46,49,50,53,54,56).
What are the key properties of 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 878.99 g/mol, XLogP of 6.10, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 177395359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).