8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione

C19H17BrN4O3 — CID 10741227

IUPAC8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCO)c1=O
InChIInChI=1S/C19H17BrN4O3/c1-3-9-24-18(26)16-17(23(10-11-25)19(24)27)21-15(22(16)2)8-7-13-5-4-6-14(20)12-13/h1,4-8,12,25H,9-11H2,2H3/b8-7+
InChIKeyPRHQVRHTDTWYNL-BQYQJAHWSA-N
MW429.27 g/mol
LogP1.46
Rot. Bonds5

About 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione

8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 10741227) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID10741227
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCO)c1=O
InChIInChI=1S/C19H17BrN4O3/c1-3-9-24-18(26)16-17(23(10-11-25)19(24)27)21-15(22(16)2)8-7-13-5-4-6-14(20)12-13/h1,4-8,12,25H,9-11H2,2H3/b8-7+
InChIKeyPRHQVRHTDTWYNL-BQYQJAHWSA-N
XLogP1.46
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-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 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione (CID 10741227) is 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCO)c1=O.
What is the InChIKey of 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is PRHQVRHTDTWYNL-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-3-9-24-18(26)16-17(23(10-11-25)19(24)27)21-15(22(16)2)8-7-13-5-4-6-14(20)12-13/h1,4-8,12,25H,9-11H2,2H3/b8-7+.
What are the key properties of 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 429.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 10741227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).