[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate

C16H18N6O5 — CID 25463233

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 25463233) has the molecular formula C16H18N6O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

• Compound Name: [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
• PubChem CID: 25463233
• Molecular Formula: C16H18N6O5
• Molecular Weight: 374.36 g/mol
• Exact Mass: 374.13
• IUPAC Name: [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
• SMILES: CN(C)c1nc(N)nc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C16H18N6O5/c1-22(2)16-20-12(19-15(17)21-16)7-25-13(23)6-18-14(24)9-3-4-10-11(5-9)27-8-26-10/h3-5H,6-8H2,1-2H3,(H,18,24)(H2,17,19,20,21)
• InChIKey: HPIONAWPVARYOS-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 141.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.36
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?

The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 25463233) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.

What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?

The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is CN(C)c1nc(N)nc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)n1.

What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?

The InChIKey is HPIONAWPVARYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O5/c1-22(2)16-20-12(19-15(17)21-16)7-25-13(23)6-18-14(24)9-3-4-10-11(5-9)27-8-26-10/h3-5H,6-8H2,1-2H3,(H,18,24)(H2,17,19,20,21).

What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 374.36 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 25463233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).