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

C21H25N5O2 — CID 112958758

IUPAC3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2nncc(Nc3ccccc3C(C)C)n2)cc1
InChIInChI=1S/C21H25N5O2/c1-15(2)18-6-4-5-7-19(18)24-20-14-23-26-21(25-20)22-12-13-28-17-10-8-16(27-3)9-11-17/h4-11,14-15H,12-13H2,1-3H3,(H2,22,24,25,26)
InChIKeyTUIZKEMXHIVYDL-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.24
Rot. Bonds9

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

3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958758) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958758
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2nncc(Nc3ccccc3C(C)C)n2)cc1
InChIInChI=1S/C21H25N5O2/c1-15(2)18-6-4-5-7-19(18)24-20-14-23-26-21(25-20)22-12-13-28-17-10-8-16(27-3)9-11-17/h4-11,14-15H,12-13H2,1-3H3,(H2,22,24,25,26)
InChIKeyTUIZKEMXHIVYDL-UHFFFAOYSA-N
XLogP4.24
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3-methoxypropyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943940
5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958765
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958785
6-N-[2-(4-methoxyphenoxy)ethyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112863659
5-N-(2,5-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958784
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780
5-N-(2-methoxyethyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943387
5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958781
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938365
3-N-tert-butyl-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959041
5-N-(3-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964700

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112958758) is 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(OCCNc2nncc(Nc3ccccc3C(C)C)n2)cc1.
What is the InChIKey of 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is TUIZKEMXHIVYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15(2)18-6-4-5-7-19(18)24-20-14-23-26-21(25-20)22-12-13-28-17-10-8-16(27-3)9-11-17/h4-11,14-15H,12-13H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 379.46 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).