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

C21H17BrN4O3 — CID 122189029

IUPAC(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3c(C)cccc23)n1
InChIInChI=1S/C21H17BrN4O3/c1-12-5-4-6-16-15(19-23-20(28-2)25-21(24-19)29-3)11-17(26(12)16)18(27)13-7-9-14(22)10-8-13/h4-11H,1-3H3
InChIKeyQFVPIXLBXTYLNY-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.11
Rot. Bonds5

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

(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone (PubChem CID 122189029) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone
PubChem CID122189029
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3c(C)cccc23)n1
InChIInChI=1S/C21H17BrN4O3/c1-12-5-4-6-16-15(19-23-20(28-2)25-21(24-19)29-3)11-17(26(12)16)18(27)13-7-9-14(22)10-8-13/h4-11H,1-3H3
InChIKeyQFVPIXLBXTYLNY-UHFFFAOYSA-N
XLogP4.11
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.11
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)-5-methylindolizin-3-yl]methanone?
The IUPAC name of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone (CID 122189029) is (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone is COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3c(C)cccc23)n1.
What is the InChIKey of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone?
The InChIKey is QFVPIXLBXTYLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-12-5-4-6-16-15(19-23-20(28-2)25-21(24-19)29-3)11-17(26(12)16)18(27)13-7-9-14(22)10-8-13/h4-11H,1-3H3.
What are the key properties of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone?
(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylindolizin-3-yl]methanone has a molecular weight of 453.30 g/mol, XLogP of 4.11, 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)-5-methylindolizin-3-yl]methanone is sourced from PubChem (CID 122189029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).