methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate

C22H19BrN4O5 — CID 4607938

IUPACmethyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19BrN4O5/c1-25-18-17(19(28)26(2)22(25)30)27(12-13-4-8-15(23)9-5-13)21(24-18)32-16-10-6-14(7-11-16)20(29)31-3/h4-11H,12H2,1-3H3
InChIKeyBEIFOFUXNXVMAO-UHFFFAOYSA-N
MW499.32 g/mol
LogP2.82
Rot. Bonds5

About methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate

methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (PubChem CID 4607938) has the molecular formula C22H19BrN4O5 and a molecular weight of 499.32 g/mol. Its IUPAC name is methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
PubChem CID4607938
Molecular FormulaC22H19BrN4O5
Molecular Weight499.32 g/mol
Exact Mass498.05
IUPAC Namemethyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19BrN4O5/c1-25-18-17(19(28)26(2)22(25)30)27(12-13-4-8-15(23)9-5-13)21(24-18)32-16-10-6-14(7-11-16)20(29)31-3/h4-11H,12H2,1-3H3
InChIKeyBEIFOFUXNXVMAO-UHFFFAOYSA-N
XLogP2.82
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate with MolForge

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Related Compounds

8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate
CID 4236224
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
CID 121370444
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 5181343
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (CID 4607938) is methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The InChIKey is BEIFOFUXNXVMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O5/c1-25-18-17(19(28)26(2)22(25)30)27(12-13-4-8-15(23)9-5-13)21(24-18)32-16-10-6-14(7-11-16)20(29)31-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate has a molecular weight of 499.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is sourced from PubChem (CID 4607938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).