5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine

C20H23N5O4 — CID 112958785

IUPAC5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2nncc(Nc3ccc(OC)cc3OC)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-26-14-4-6-15(7-5-14)29-11-10-21-20-24-19(13-22-25-20)23-17-9-8-16(27-2)12-18(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H2,21,23,24,25)
InChIKeyVBUQCYSGZGPEBK-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.13
Rot. Bonds10

About 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine

5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112958785) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112958785
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2nncc(Nc3ccc(OC)cc3OC)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-26-14-4-6-15(7-5-14)29-11-10-21-20-24-19(13-22-25-20)23-17-9-8-16(27-2)12-18(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H2,21,23,24,25)
InChIKeyVBUQCYSGZGPEBK-UHFFFAOYSA-N
XLogP3.13
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-N-(2,5-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958784
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954514
5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958781
5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970
5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958765
5-N-(2,4-dimethoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950973
5-N-(2,4-dimethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948814
3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112941745
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942501
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958758
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (CID 112958785) is 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(OCCNc2nncc(Nc3ccc(OC)cc3OC)n2)cc1.
What is the InChIKey of 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is VBUQCYSGZGPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-26-14-4-6-15(7-5-14)29-11-10-21-20-24-19(13-22-25-20)23-17-9-8-16(27-2)12-18(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 397.44 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).