ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate

C24H24N6O2 — CID 70023735

IUPACethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)N=C(Nc2ccccc2)NC(Nc2ccccc2)=N1
InChIInChI=1S/C24H24N6O2/c1-2-32-21(31)24(28-20-16-10-5-11-17-20)29-22(25-18-12-6-3-7-13-18)27-23(30-24)26-19-14-8-4-9-15-19/h3-17,28H,2H2,1H3,(H3,25,26,27,29,30)
InChIKeyGXQMGTDMQBTSDZ-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate

ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate (PubChem CID 70023735) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate
PubChem CID70023735
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Nameethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)N=C(Nc2ccccc2)NC(Nc2ccccc2)=N1
InChIInChI=1S/C24H24N6O2/c1-2-32-21(31)24(28-20-16-10-5-11-17-20)29-22(25-18-12-6-3-7-13-18)27-23(30-24)26-19-14-8-4-9-15-19/h3-17,28H,2H2,1H3,(H3,25,26,27,29,30)
InChIKeyGXQMGTDMQBTSDZ-UHFFFAOYSA-N
XLogP3.85
TPSA99.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate?
The IUPAC name of ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate (CID 70023735) is ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate.
What is the SMILES notation for ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate?
The canonical SMILES for ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate is CCOC(=O)C1(Nc2ccccc2)N=C(Nc2ccccc2)NC(Nc2ccccc2)=N1.
What is the InChIKey of ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate?
The InChIKey is GXQMGTDMQBTSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-2-32-21(31)24(28-20-16-10-5-11-17-20)29-22(25-18-12-6-3-7-13-18)27-23(30-24)26-19-14-8-4-9-15-19/h3-17,28H,2H2,1H3,(H3,25,26,27,29,30).
What are the key properties of ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate?
ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate is sourced from PubChem (CID 70023735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).