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

C19H23BrN4O3 — CID 90403633

IUPAC7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCCCOCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C19H23BrN4O3/c1-4-5-9-27-12-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)11-13-7-6-8-14(20)10-13/h6-8,10H,4-5,9,11-12H2,1-3H3
InChIKeyVKZVHGCXXXWSCX-UHFFFAOYSA-N
MW435.32 g/mol
LogP2.56
Rot. Bonds7

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

7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 90403633) has the molecular formula C19H23BrN4O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID90403633
Molecular FormulaC19H23BrN4O3
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Name7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCCCOCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C19H23BrN4O3/c1-4-5-9-27-12-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)11-13-7-6-8-14(20)10-13/h6-8,10H,4-5,9,11-12H2,1-3H3
InChIKeyVKZVHGCXXXWSCX-UHFFFAOYSA-N
XLogP2.56
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione (CID 90403633) is 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione is CCCCOCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is VKZVHGCXXXWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3/c1-4-5-9-27-12-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)11-13-7-6-8-14(20)10-13/h6-8,10H,4-5,9,11-12H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 435.32 g/mol, XLogP of 2.56, 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]-8-(butoxymethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).