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

C31H26N6O2 — CID 45028634

IUPAC(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2cccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)c2)c1
InChIInChI=1S/C31H26N6O2/c1-39-27-17-8-10-22(20-27)18-19-28(38)23-11-9-16-26(21-23)34-31-36-29(32-24-12-4-2-5-13-24)35-30(37-31)33-25-14-6-3-7-15-25/h2-21H,1H3,(H3,32,33,34,35,36,37)/b19-18+
InChIKeyGANVVABKWTZOKK-VHEBQXMUSA-N
MW514.59 g/mol
LogP7.01
Rot. Bonds10

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

(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 45028634) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID45028634
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC Name(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2cccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)c2)c1
InChIInChI=1S/C31H26N6O2/c1-39-27-17-8-10-22(20-27)18-19-28(38)23-11-9-16-26(21-23)34-31-36-29(32-24-12-4-2-5-13-24)35-30(37-31)33-25-14-6-3-7-15-25/h2-21H,1H3,(H3,32,33,34,35,36,37)/b19-18+
InChIKeyGANVVABKWTZOKK-VHEBQXMUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 45028634) is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2cccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)c2)c1.
What is the InChIKey of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GANVVABKWTZOKK-VHEBQXMUSA-N. The full InChI is InChI=1S/C31H26N6O2/c1-39-27-17-8-10-22(20-27)18-19-28(38)23-11-9-16-26(21-23)34-31-36-29(32-24-12-4-2-5-13-24)35-30(37-31)33-25-14-6-3-7-15-25/h2-21H,1H3,(H3,32,33,34,35,36,37)/b19-18+.
What are the key properties of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-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-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 45028634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).