1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C23H18Br2N6O — CID 3093041

IUPAC1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C23H18Br2N6O/c1-14(32)15-2-8-18(9-3-15)26-21-29-22(27-19-10-4-16(24)5-11-19)31-23(30-21)28-20-12-6-17(25)7-13-20/h2-13H,1H3,(H3,26,27,28,29,30,31)
InChIKeyMAVHNXMRNOODOU-UHFFFAOYSA-N
MW554.25 g/mol
LogP6.83
Rot. Bonds7

About 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 3093041) has the molecular formula C23H18Br2N6O and a molecular weight of 554.25 g/mol. Its IUPAC name is 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID3093041
Molecular FormulaC23H18Br2N6O
Molecular Weight554.25 g/mol
Exact Mass551.99
IUPAC Name1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C23H18Br2N6O/c1-14(32)15-2-8-18(9-3-15)26-21-29-22(27-19-10-4-16(24)5-11-19)31-23(30-21)28-20-12-6-17(25)7-13-20/h2-13H,1H3,(H3,26,27,28,29,30,31)
InChIKeyMAVHNXMRNOODOU-UHFFFAOYSA-N
XLogP6.83
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.25
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 45482960
(E)-1-[4-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 24205910
1-(4-{[4,6-Bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino}phenyl)ethanone
CID 24205913
(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 45028637
(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 45028639
(2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one
CID 45028640
[4-[[4,6-Bis(4-benzoylanilino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
CID 102307465
(E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one
CID 11364100
(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-phenylprop-2-en-1-one
CID 45028632
(E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one
CID 156598195
1-Acetyl-4-({4,6-bis[(3,4-dimethylphenyl)amino](1,3,5-triazin-2-yl)}amino)benz ene
CID 4212513
1-[4-[[4-(4-Acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 5225484

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 3093041) is 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is MAVHNXMRNOODOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N6O/c1-14(32)15-2-8-18(9-3-15)26-21-29-22(27-19-10-4-16(24)5-11-19)31-23(30-21)28-20-12-6-17(25)7-13-20/h2-13H,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 554.25 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-bis(4-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 3093041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).