N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide

C17H28N8O3 — CID 59522990

IUPACN-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide
SMILESC=CC(=O)NCN(C)c1nc(N(C)CC)nc(N(CNC2OC2=C)COC)n1
InChIInChI=1S/C17H28N8O3/c1-7-13(26)18-9-24(5)16-20-15(23(4)8-2)21-17(22-16)25(11-27-6)10-19-14-12(3)28-14/h7,14,19H,1,3,8-11H2,2,4-6H3,(H,18,26)
InChIKeyHGXOLOHUFMNYKZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.15
Rot. Bonds12

About N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide

N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide (PubChem CID 59522990) has the molecular formula C17H28N8O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide
PubChem CID59522990
Molecular FormulaC17H28N8O3
Molecular Weight392.46 g/mol
Exact Mass392.23
IUPAC NameN-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide
SMILESC=CC(=O)NCN(C)c1nc(N(C)CC)nc(N(CNC2OC2=C)COC)n1
InChIInChI=1S/C17H28N8O3/c1-7-13(26)18-9-24(5)16-20-15(23(4)8-2)21-17(22-16)25(11-27-6)10-19-14-12(3)28-14/h7,14,19H,1,3,8-11H2,2,4-6H3,(H,18,26)
InChIKeyHGXOLOHUFMNYKZ-UHFFFAOYSA-N
XLogP-0.15
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide?
The IUPAC name of N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide (CID 59522990) is N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide.
What is the SMILES notation for N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide?
The canonical SMILES for N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide is C=CC(=O)NCN(C)c1nc(N(C)CC)nc(N(CNC2OC2=C)COC)n1.
What is the InChIKey of N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide?
The InChIKey is HGXOLOHUFMNYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O3/c1-7-13(26)18-9-24(5)16-20-15(23(4)8-2)21-17(22-16)25(11-27-6)10-19-14-12(3)28-14/h7,14,19H,1,3,8-11H2,2,4-6H3,(H,18,26).
What are the key properties of N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide?
N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide has a molecular weight of 392.46 g/mol, XLogP of -0.15, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-[ethyl(methyl)amino]-6-[methoxymethyl-[[(3-methylideneoxiran-2-yl)amino]methyl]amino]-1,3,5-triazin-2-yl]-methylamino]methyl]prop-2-enamide is sourced from PubChem (CID 59522990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).