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

C19H19N5O2 — CID 112963788

IUPAC5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(C)c1Nc1nncc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H19N5O2/c1-12-4-3-5-13(2)18(12)23-19-22-17(11-20-24-19)21-14-6-7-15-16(10-14)26-9-8-25-15/h3-7,10-11H,8-9H2,1-2H3,(H2,21,22,23,24)
InChIKeySNGMBVYIOYJZKG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.75
Rot. Bonds4

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

5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112963788) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112963788
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(C)c1Nc1nncc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H19N5O2/c1-12-4-3-5-13(2)18(12)23-19-22-17(11-20-24-19)21-14-6-7-15-16(10-14)26-9-8-25-15/h3-7,10-11H,8-9H2,1-2H3,(H2,21,22,23,24)
InChIKeySNGMBVYIOYJZKG-UHFFFAOYSA-N
XLogP3.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.75
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-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964595
3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112965970
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967365
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963012
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965507
3-N,5-N-bis(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963643
5-N-(5-chloro-2-methylphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966298
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938858
3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112942532
5-N-(3,5-dichlorophenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963797
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112963788) is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cccc(C)c1Nc1nncc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is SNGMBVYIOYJZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-4-3-5-13(2)18(12)23-19-22-17(11-20-24-19)21-14-6-7-15-16(10-14)26-9-8-25-15/h3-7,10-11H,8-9H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 349.39 g/mol, XLogP of 3.75, 4 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-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).