(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one

C31H26N6O2 — CID 45482975

IUPAC(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C31H26N6O2/c1-39-28-15-9-8-10-23(28)18-21-27(38)22-16-19-26(20-17-22)34-31-36-29(32-24-11-4-2-5-12-24)35-30(37-31)33-25-13-6-3-7-14-25/h2-21H,1H3,(H3,32,33,34,35,36,37)/b21-18+
InChIKeyWJQYWUZJKKSTIK-DYTRJAOYSA-N
MW514.59 g/mol
LogP7.01
Rot. Bonds10

About (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 45482975) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID45482975
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC Name(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C31H26N6O2/c1-39-28-15-9-8-10-23(28)18-21-27(38)22-16-19-26(20-17-22)34-31-36-29(32-24-11-4-2-5-12-24)35-30(37-31)33-25-13-6-3-7-14-25/h2-21H,1H3,(H3,32,33,34,35,36,37)/b21-18+
InChIKeyWJQYWUZJKKSTIK-DYTRJAOYSA-N
XLogP7.01
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one 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 (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 45482975) is (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WJQYWUZJKKSTIK-DYTRJAOYSA-N. The full InChI is InChI=1S/C31H26N6O2/c1-39-28-15-9-8-10-23(28)18-21-27(38)22-16-19-26(20-17-22)34-31-36-29(32-24-11-4-2-5-12-24)35-30(37-31)33-25-13-6-3-7-14-25/h2-21H,1H3,(H3,32,33,34,35,36,37)/b21-18+.
What are the key properties of (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 514.59 g/mol, XLogP of 7.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 45482975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).