2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate

C19H35N5O5 — CID 121355115

IUPAC2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate
SMILESCCN(COC)c1nc(OCCOC(=O)C(C)(C)CC)nc(N(CC)COC)n1
InChIInChI=1S/C19H35N5O5/c1-8-19(4,5)15(25)28-11-12-29-18-21-16(23(9-2)13-26-6)20-17(22-18)24(10-3)14-27-7/h8-14H2,1-7H3
InChIKeyBJNGXBMJJJXKTC-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.09
Rot. Bonds14

About 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate

2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate (PubChem CID 121355115) has the molecular formula C19H35N5O5 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate
PubChem CID121355115
Molecular FormulaC19H35N5O5
Molecular Weight413.52 g/mol
Exact Mass413.26
IUPAC Name2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate
SMILESCCN(COC)c1nc(OCCOC(=O)C(C)(C)CC)nc(N(CC)COC)n1
InChIInChI=1S/C19H35N5O5/c1-8-19(4,5)15(25)28-11-12-29-18-21-16(23(9-2)13-26-6)20-17(22-18)24(10-3)14-27-7/h8-14H2,1-7H3
InChIKeyBJNGXBMJJJXKTC-UHFFFAOYSA-N
XLogP2.09
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate (CID 121355115) is 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate is CCN(COC)c1nc(OCCOC(=O)C(C)(C)CC)nc(N(CC)COC)n1.
What is the InChIKey of 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is BJNGXBMJJJXKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O5/c1-8-19(4,5)15(25)28-11-12-29-18-21-16(23(9-2)13-26-6)20-17(22-18)24(10-3)14-27-7/h8-14H2,1-7H3.
What are the key properties of 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate?
2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 413.52 g/mol, XLogP of 2.09, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]oxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121355115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).