2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione

C10H14N8O5 — CID 70429396

IUPAC2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione
SMILESCC(=O)OCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C7H11N5O2.C3H3N3O3/c1-4(13)14-3-2-5-10-6(8)12-7(9)11-5;7-1-4-2(8)6-3(9)5-1/h2-3H2,1H3,(H4,8,9,10,11,12);(H3,4,5,6,7,8,9)
InChIKeyGHWFZDLZBVUPHZ-UHFFFAOYSA-N
MW326.27 g/mol
LogP-3.11
Rot. Bonds3

About 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione

2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione (PubChem CID 70429396) has the molecular formula C10H14N8O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione
PubChem CID70429396
Molecular FormulaC10H14N8O5
Molecular Weight326.27 g/mol
Exact Mass326.11
IUPAC Name2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione
SMILESCC(=O)OCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C7H11N5O2.C3H3N3O3/c1-4(13)14-3-2-5-10-6(8)12-7(9)11-5;7-1-4-2(8)6-3(9)5-1/h2-3H2,1H3,(H4,8,9,10,11,12);(H3,4,5,6,7,8,9)
InChIKeyGHWFZDLZBVUPHZ-UHFFFAOYSA-N
XLogP-3.11
TPSA215.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-3.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione (CID 70429396) is 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione is CC(=O)OCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione?
The InChIKey is GHWFZDLZBVUPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2.C3H3N3O3/c1-4(13)14-3-2-5-10-6(8)12-7(9)11-5;7-1-4-2(8)6-3(9)5-1/h2-3H2,1H3,(H4,8,9,10,11,12);(H3,4,5,6,7,8,9).
What are the key properties of 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione?
2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione has a molecular weight of 326.27 g/mol, XLogP of -3.11, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl acetate;1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 70429396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).