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

C30H30N6O6 — CID 13403597

IUPACethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1
InChIInChI=1S/C30H30N6O6/c1-4-40-25(37)19-7-13-22(14-8-19)31-28-34-29(32-23-15-9-20(10-16-23)26(38)41-5-2)36-30(35-28)33-24-17-11-21(12-18-24)27(39)42-6-3/h7-18H,4-6H2,1-3H3,(H3,31,32,33,34,35,36)
InChIKeyUHGOHGRPESTFHC-UHFFFAOYSA-N
MW570.61 g/mol
LogP5.63
Rot. Bonds12

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

ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 13403597) has the molecular formula C30H30N6O6 and a molecular weight of 570.61 g/mol. Its IUPAC name is ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID13403597
Molecular FormulaC30H30N6O6
Molecular Weight570.61 g/mol
Exact Mass570.22
IUPAC Nameethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1
InChIInChI=1S/C30H30N6O6/c1-4-40-25(37)19-7-13-22(14-8-19)31-28-34-29(32-23-15-9-20(10-16-23)26(38)41-5-2)36-30(35-28)33-24-17-11-21(12-18-24)27(39)42-6-3/h7-18H,4-6H2,1-3H3,(H3,31,32,33,34,35,36)
InChIKeyUHGOHGRPESTFHC-UHFFFAOYSA-N
XLogP5.63
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 13403597) is ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is UHGOHGRPESTFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O6/c1-4-40-25(37)19-7-13-22(14-8-19)31-28-34-29(32-23-15-9-20(10-16-23)26(38)41-5-2)36-30(35-28)33-24-17-11-21(12-18-24)27(39)42-6-3/h7-18H,4-6H2,1-3H3,(H3,31,32,33,34,35,36).
What are the key properties of ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 570.61 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 13403597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).