6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine

C13H24N6O3 — CID 59141692

IUPAC6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCOC)nc(NCOC/C=C/COC)n1
InChIInChI=1S/C13H24N6O3/c1-4-14-11-17-12(15-9-21-3)19-13(18-11)16-10-22-8-6-5-7-20-2/h5-6H,4,7-10H2,1-3H3,(H3,14,15,16,17,18,19)/b6-5+
InChIKeyACOBUMHZZHZYSH-AATRIKPKSA-N
MW312.37 g/mol
LogP0.91
Rot. Bonds12

About 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine

6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 59141692) has the molecular formula C13H24N6O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID59141692
Molecular FormulaC13H24N6O3
Molecular Weight312.37 g/mol
Exact Mass312.19
IUPAC Name6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCOC)nc(NCOC/C=C/COC)n1
InChIInChI=1S/C13H24N6O3/c1-4-14-11-17-12(15-9-21-3)19-13(18-11)16-10-22-8-6-5-7-20-2/h5-6H,4,7-10H2,1-3H3,(H3,14,15,16,17,18,19)/b6-5+
InChIKeyACOBUMHZZHZYSH-AATRIKPKSA-N
XLogP0.91
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

Cambridge id 6807868
CID 35116
6-(allyloxy)-N~2~,N~4~-diisopropyl-1,3,5-triazine-2,4-diamine
CID 6618995
6-(allyloxy)-N'-ethyl-N,N-dimethyl-1,3,5-triazine-2,4-diamine
CID 2055870
2,4-Diallylamino-6-allyloxy-sym-triazine
CID 89303317
2,4-Bis(allylamino)-6-butoxy-s-triazine
CID 459157
4,6-Bis(allyloxy)-N-butyl-1,3,5-triazin-2-amine
CID 104663
4,6-Diallyloxy-N-octyl-1,3,5-triazin-2-amine
CID 16205625
1,3,5-Triazine, 2-allylamino-4-ethoxy-6-dimethylamino-
CID 602118
2-((4,6-Bis(allyloxy)-1,3,5-triazin-2-yl)amino)ethanol
CID 6453153
4-chloro-6-prop-2-enoxy-N-prop-2-enyl-1,3,5-triazin-2-amine
CID 20463
4,6-bis(prop-2-enoxy)-N-prop-2-enyl-1,3,5-triazin-2-amine
CID 12205823
prop-2-enyl N-[4-amino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]carbamate
CID 20147135

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 59141692) is 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine is CCNc1nc(NCOC)nc(NCOC/C=C/COC)n1.
What is the InChIKey of 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ACOBUMHZZHZYSH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H24N6O3/c1-4-14-11-17-12(15-9-21-3)19-13(18-11)16-10-22-8-6-5-7-20-2/h5-6H,4,7-10H2,1-3H3,(H3,14,15,16,17,18,19)/b6-5+.
What are the key properties of 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine?
6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 312.37 g/mol, XLogP of 0.91, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-N-[[(E)-4-methoxybut-2-enoxy]methyl]-4-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 59141692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).