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

C20H23N5O3 — CID 112958781

IUPAC5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2nncc(Nc3cc(C)ccc3OC)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-14-4-9-18(27-3)17(12-14)23-19-13-22-25-20(24-19)21-10-11-28-16-7-5-15(26-2)6-8-16/h4-9,12-13H,10-11H2,1-3H3,(H2,21,23,24,25)
InChIKeyCFORJTLLMLDLIT-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.43
Rot. Bonds9

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

5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112958781) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112958781
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2nncc(Nc3cc(C)ccc3OC)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-14-4-9-18(27-3)17(12-14)23-19-13-22-25-20(24-19)21-10-11-28-16-7-5-15(26-2)6-8-16/h4-9,12-13H,10-11H2,1-3H3,(H2,21,23,24,25)
InChIKeyCFORJTLLMLDLIT-UHFFFAOYSA-N
XLogP3.43
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958785
5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970
3-N-(2,4-dimethoxyphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967673
5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958765
5-N-(2,5-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954476
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
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
3-N-(3,4-dimethylphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963417
5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943931
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938365

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (CID 112958781) is 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(OCCNc2nncc(Nc3cc(C)ccc3OC)n2)cc1.
What is the InChIKey of 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is CFORJTLLMLDLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14-4-9-18(27-3)17(12-14)23-19-13-22-25-20(24-19)21-10-11-28-16-7-5-15(26-2)6-8-16/h4-9,12-13H,10-11H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 381.44 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).