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

C12H20N8O4 — CID 70429911

IUPAC6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
SMILESCCCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H17N5O.C3H3N3O3/c1-2-3-5-15-6-4-7-12-8(10)14-9(11)13-7;7-1-4-2(8)6-3(9)5-1/h2-6H2,1H3,(H4,10,11,12,13,14);(H3,4,5,6,7,8,9)
InChIKeyFCWGRNJXZISZIY-UHFFFAOYSA-N
MW340.34 g/mol
LogP-1.85
Rot. Bonds6

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

6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione (PubChem CID 70429911) has the molecular formula C12H20N8O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
PubChem CID70429911
Molecular FormulaC12H20N8O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Name6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
SMILESCCCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H17N5O.C3H3N3O3/c1-2-3-5-15-6-4-7-12-8(10)14-9(11)13-7;7-1-4-2(8)6-3(9)5-1/h2-6H2,1H3,(H4,10,11,12,13,14);(H3,4,5,6,7,8,9)
InChIKeyFCWGRNJXZISZIY-UHFFFAOYSA-N
XLogP-1.85
TPSA198.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-1.85
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-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione (CID 70429911) is 6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione is CCCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The InChIKey is FCWGRNJXZISZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O.C3H3N3O3/c1-2-3-5-15-6-4-7-12-8(10)14-9(11)13-7;7-1-4-2(8)6-3(9)5-1/h2-6H2,1H3,(H4,10,11,12,13,14);(H3,4,5,6,7,8,9).
What are the key properties of 6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione has a molecular weight of 340.34 g/mol, XLogP of -1.85, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 70429911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).