methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate

C15H19N5O3 — CID 742833

IUPACmethyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C15H19N5O3/c1-4-16-13-18-14(17-5-2)20-15(19-13)23-11-8-6-10(7-9-11)12(21)22-3/h6-9H,4-5H2,1-3H3,(H2,16,17,18,19,20)
InChIKeySBXKTIHLCIHDHX-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.31
Rot. Bonds7

About methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate

methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 742833) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID742833
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Namemethyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C15H19N5O3/c1-4-16-13-18-14(17-5-2)20-15(19-13)23-11-8-6-10(7-9-11)12(21)22-3/h6-9H,4-5H2,1-3H3,(H2,16,17,18,19,20)
InChIKeySBXKTIHLCIHDHX-UHFFFAOYSA-N
XLogP2.31
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (CID 742833) is methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is SBXKTIHLCIHDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-4-16-13-18-14(17-5-2)20-15(19-13)23-11-8-6-10(7-9-11)12(21)22-3/h6-9H,4-5H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 317.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 742833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).