6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione

C11H18N8O4 — CID 70430287

IUPAC6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
SMILESCCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H15N5O.C3H3N3O3/c1-2-4-14-5-3-6-11-7(9)13-8(10)12-6;7-1-4-2(8)6-3(9)5-1/h2-5H2,1H3,(H4,9,10,11,12,13);(H3,4,5,6,7,8,9)
InChIKeyBWYPCLPNCKEPBT-UHFFFAOYSA-N
MW326.32 g/mol
LogP-2.24
Rot. Bonds5

About 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione

6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione (PubChem CID 70430287) has the molecular formula C11H18N8O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
PubChem CID70430287
Molecular FormulaC11H18N8O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
SMILESCCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H15N5O.C3H3N3O3/c1-2-4-14-5-3-6-11-7(9)13-8(10)12-6;7-1-4-2(8)6-3(9)5-1/h2-5H2,1H3,(H4,9,10,11,12,13);(H3,4,5,6,7,8,9)
InChIKeyBWYPCLPNCKEPBT-UHFFFAOYSA-N
XLogP-2.24
TPSA198.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione (CID 70430287) is 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione is CCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The InChIKey is BWYPCLPNCKEPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O.C3H3N3O3/c1-2-4-14-5-3-6-11-7(9)13-8(10)12-6;7-1-4-2(8)6-3(9)5-1/h2-5H2,1H3,(H4,9,10,11,12,13);(H3,4,5,6,7,8,9).
What are the key properties of 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione has a molecular weight of 326.32 g/mol, XLogP of -2.24, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 70430287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).