7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione

C23H23BrN4O4 — CID 90403756

IUPAC7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H23BrN4O4/c1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15/h5-12H,4,13-14H2,1-3H3
InChIKeyCELNMNKQVIPBGD-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.57
Rot. Bonds7

About 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 90403756) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
PubChem CID90403756
Molecular FormulaC23H23BrN4O4
Molecular Weight499.37 g/mol
Exact Mass498.09
IUPAC Name7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H23BrN4O4/c1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15/h5-12H,4,13-14H2,1-3H3
InChIKeyCELNMNKQVIPBGD-UHFFFAOYSA-N
XLogP3.57
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione (CID 90403756) is 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione is CCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CELNMNKQVIPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 499.37 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).