3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide

C23H22BrN5O4 — CID 90443858

IUPAC3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H22BrN5O4/c1-26(2)20(30)15-8-6-10-17(12-15)33-22-25-19-18(21(31)28(4)23(32)27(19)3)29(22)13-14-7-5-9-16(24)11-14/h5-12H,13H2,1-4H3
InChIKeyXRYJQONSEUDHLG-UHFFFAOYSA-N
MW512.36 g/mol
LogP2.74
Rot. Bonds5

About 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide

3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide (PubChem CID 90443858) has the molecular formula C23H22BrN5O4 and a molecular weight of 512.36 g/mol. Its IUPAC name is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide
PubChem CID90443858
Molecular FormulaC23H22BrN5O4
Molecular Weight512.36 g/mol
Exact Mass511.09
IUPAC Name3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H22BrN5O4/c1-26(2)20(30)15-8-6-10-17(12-15)33-22-25-19-18(21(31)28(4)23(32)27(19)3)29(22)13-14-7-5-9-16(24)11-14/h5-12H,13H2,1-4H3
InChIKeyXRYJQONSEUDHLG-UHFFFAOYSA-N
XLogP2.74
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide (CID 90443858) is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide?
The InChIKey is XRYJQONSEUDHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O4/c1-26(2)20(30)15-8-6-10-17(12-15)33-22-25-19-18(21(31)28(4)23(32)27(19)3)29(22)13-14-7-5-9-16(24)11-14/h5-12H,13H2,1-4H3.
What are the key properties of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide?
3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide has a molecular weight of 512.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 90443858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).