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

C19H19N5O4 — CID 112967950

IUPAC3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2cnnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C19H19N5O4/c1-25-13-4-6-15(26-2)14(10-13)22-18-11-20-24-19(23-18)21-12-3-5-16-17(9-12)28-8-7-27-16/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyCRTGVSQXJICZMA-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.15
Rot. Bonds6

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

3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112967950) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112967950
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2cnnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C19H19N5O4/c1-25-13-4-6-15(26-2)14(10-13)22-18-11-20-24-19(23-18)21-12-3-5-16-17(9-12)28-8-7-27-16/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyCRTGVSQXJICZMA-UHFFFAOYSA-N
XLogP3.15
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966913
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-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967945
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905312
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112931170
5-N-(2,5-dimethoxyphenyl)-3-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967620
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963012
3-N-(2,5-dimethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967854
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-cyclopropyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939419
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938858

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112967950) is 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(OC)c(Nc2cnnc(Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CRTGVSQXJICZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-25-13-4-6-15(26-2)14(10-13)22-18-11-20-24-19(23-18)21-12-3-5-16-17(9-12)28-8-7-27-16/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 381.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).