2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine

C10H9N5O2 — CID 2730354

IUPAC2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1ncnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C10H9N5O2/c11-9-12-4-13-10(15-9)14-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H3,11,12,13,14,15)
InChIKeyYUJRXQGYNRMPJQ-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.93
Rot. Bonds2

About 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 2730354) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
PubChem CID2730354
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1ncnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C10H9N5O2/c11-9-12-4-13-10(15-9)14-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H3,11,12,13,14,15)
InChIKeyYUJRXQGYNRMPJQ-UHFFFAOYSA-N
XLogP0.93
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine (CID 2730354) is 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine is Nc1ncnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YUJRXQGYNRMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2/c11-9-12-4-13-10(15-9)14-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H3,11,12,13,14,15).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 231.22 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2730354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).