5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine

C20H21N5O2 — CID 112964595

IUPAC5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(C)c1Nc1nncc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H21N5O2/c1-3-14-6-4-5-13(2)19(14)24-20-23-18(12-21-25-20)22-15-7-8-16-17(11-15)27-10-9-26-16/h4-8,11-12H,3,9-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyRERHECNGGOHFGL-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.00
Rot. Bonds5

About 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine

5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964595) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964595
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(C)c1Nc1nncc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H21N5O2/c1-3-14-6-4-5-13(2)19(14)24-20-23-18(12-21-25-20)22-15-7-8-16-17(11-15)27-10-9-26-16/h4-8,11-12H,3,9-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyRERHECNGGOHFGL-UHFFFAOYSA-N
XLogP4.00
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963788
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928938
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112964591
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
CID 112903040
3-N-(2-ethyl-6-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964152
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964565
3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964604
3-N-(3,5-dimethylphenyl)-5-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963563
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961752
3-N-(2,6-diethylphenyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961964
3-N-(2,6-diethylphenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962170
3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112965970

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964595) is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine is CCc1cccc(C)c1Nc1nncc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RERHECNGGOHFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-14-6-4-5-13(2)19(14)24-20-23-18(12-21-25-20)22-15-7-8-16-17(11-15)27-10-9-26-16/h4-8,11-12H,3,9-10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 363.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).