7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione

C25H27BrN4O3 — CID 121354553

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione
SMILESCCCC(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C25H27BrN4O3/c1-5-8-16(2)18-10-7-12-20(14-18)33-24-27-22-21(23(31)29(4)25(32)28(22)3)30(24)15-17-9-6-11-19(26)13-17/h6-7,9-14,16H,5,8,15H2,1-4H3
InChIKeyUVBNBQGDOGKRMD-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.94
Rot. Bonds7

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione (PubChem CID 121354553) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione
PubChem CID121354553
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione
SMILESCCCC(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C25H27BrN4O3/c1-5-8-16(2)18-10-7-12-20(14-18)33-24-27-22-21(23(31)29(4)25(32)28(22)3)30(24)15-17-9-6-11-19(26)13-17/h6-7,9-14,16H,5,8,15H2,1-4H3
InChIKeyUVBNBQGDOGKRMD-UHFFFAOYSA-N
XLogP4.94
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione (CID 121354553) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione is CCCC(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione?
The InChIKey is UVBNBQGDOGKRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-5-8-16(2)18-10-7-12-20(14-18)33-24-27-22-21(23(31)29(4)25(32)28(22)3)30(24)15-17-9-6-11-19(26)13-17/h6-7,9-14,16H,5,8,15H2,1-4H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione has a molecular weight of 511.42 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione is sourced from PubChem (CID 121354553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).