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

C22H19BrN4O5 — CID 1306555

IUPACmethyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)c1
InChIInChI=1S/C22H19BrN4O5/c1-25-18-17(19(28)26(2)22(25)30)27(12-13-7-9-15(23)10-8-13)21(24-18)32-16-6-4-5-14(11-16)20(29)31-3/h4-11H,12H2,1-3H3
InChIKeyXQJNDIFOVBRCFP-UHFFFAOYSA-N
MW499.32 g/mol
LogP2.82
Rot. Bonds5

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

methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (PubChem CID 1306555) has the molecular formula C22H19BrN4O5 and a molecular weight of 499.32 g/mol. Its IUPAC name is methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
PubChem CID1306555
Molecular FormulaC22H19BrN4O5
Molecular Weight499.32 g/mol
Exact Mass498.05
IUPAC Namemethyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)c1
InChIInChI=1S/C22H19BrN4O5/c1-25-18-17(19(28)26(2)22(25)30)27(12-13-7-9-15(23)10-8-13)21(24-18)32-16-6-4-5-14(11-16)20(29)31-3/h4-11H,12H2,1-3H3
InChIKeyXQJNDIFOVBRCFP-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 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate with MolForge

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Related Compounds

7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 659212
7-benzyl-3-(3-bromo-4-methoxybenzyl)-5-ethyl-2-methoxy-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purin-4-one
CID 44459333
7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 989638
Methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate
CID 1085491
methyl 4-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoate
CID 1305978
methyl 3-{[1,3-dimethyl-2,6-dioxo-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoate
CID 1493323
methyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)oxy]benzoate
CID 2910697
8-bromo-7-(2-(4-methoxyphenyl)-2-oxoethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 2999222
7-Benzyl-8-(4-methoxy-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 3596257
8-(2-Methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3709177
7-[(3-Bromophenyl)methyl]-8-(2-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991263

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The IUPAC name of methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (CID 1306555) is methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The canonical SMILES for methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is COC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The InChIKey is XQJNDIFOVBRCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O5/c1-25-18-17(19(28)26(2)22(25)30)27(12-13-7-9-15(23)10-8-13)21(24-18)32-16-6-4-5-14(11-16)20(29)31-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
methyl 3-[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 3-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is sourced from PubChem (CID 1306555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).