ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate

C24H28N6O3 — CID 16803427

IUPACethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C24H28N6O3/c1-4-33-21(31)18-6-9-19(10-7-18)25-22-27-23(26-20-8-5-16(2)17(3)15-20)29-24(28-22)30-11-13-32-14-12-30/h5-10,15H,4,11-14H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyWHDBCCAPMLICAL-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.99
Rot. Bonds7

About ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 16803427) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID16803427
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Nameethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C24H28N6O3/c1-4-33-21(31)18-6-9-19(10-7-18)25-22-27-23(26-20-8-5-16(2)17(3)15-20)29-24(28-22)30-11-13-32-14-12-30/h5-10,15H,4,11-14H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyWHDBCCAPMLICAL-UHFFFAOYSA-N
XLogP3.99
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate (CID 16803427) is ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is WHDBCCAPMLICAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-4-33-21(31)18-6-9-19(10-7-18)25-22-27-23(26-20-8-5-16(2)17(3)15-20)29-24(28-22)30-11-13-32-14-12-30/h5-10,15H,4,11-14H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 448.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 16803427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).