(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone

C22H19BrN4O3 — CID 122189031

IUPAC(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3cc(C)cc(C)c23)n1
InChIInChI=1S/C22H19BrN4O3/c1-12-9-13(2)18-16(20-24-21(29-3)26-22(25-20)30-4)10-17(27(18)11-12)19(28)14-5-7-15(23)8-6-14/h5-11H,1-4H3
InChIKeyYOKAIFYQMGVHJX-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.42
Rot. Bonds5

About (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone

(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone (PubChem CID 122189031) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone
PubChem CID122189031
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3cc(C)cc(C)c23)n1
InChIInChI=1S/C22H19BrN4O3/c1-12-9-13(2)18-16(20-24-21(29-3)26-22(25-20)30-4)10-17(27(18)11-12)19(28)14-5-7-15(23)8-6-14/h5-11H,1-4H3
InChIKeyYOKAIFYQMGVHJX-UHFFFAOYSA-N
XLogP4.42
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone?
The IUPAC name of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone (CID 122189031) is (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone is COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3cc(C)cc(C)c23)n1.
What is the InChIKey of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone?
The InChIKey is YOKAIFYQMGVHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c1-12-9-13(2)18-16(20-24-21(29-3)26-22(25-20)30-4)10-17(27(18)11-12)19(28)14-5-7-15(23)8-6-14/h5-11H,1-4H3.
What are the key properties of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone?
(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone has a molecular weight of 467.32 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,8-dimethylindolizin-3-yl]methanone is sourced from PubChem (CID 122189031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).