3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione

C17H20N4O3 — CID 4584497

IUPAC3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(OC)c1)n2C
InChIInChI=1S/C17H20N4O3/c1-4-5-9-21-15-13(16(22)19-17(21)23)20(2)14(18-15)11-7-6-8-12(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H,19,22,23)
InChIKeyZGAFSKQOCCODKQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.90
Rot. Bonds5

About 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione

3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione (PubChem CID 4584497) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione
PubChem CID4584497
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(OC)c1)n2C
InChIInChI=1S/C17H20N4O3/c1-4-5-9-21-15-13(16(22)19-17(21)23)20(2)14(18-15)11-7-6-8-12(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H,19,22,23)
InChIKeyZGAFSKQOCCODKQ-UHFFFAOYSA-N
XLogP1.90
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione (CID 4584497) is 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(OC)c1)n2C.
What is the InChIKey of 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione?
The InChIKey is ZGAFSKQOCCODKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-5-9-21-15-13(16(22)19-17(21)23)20(2)14(18-15)11-7-6-8-12(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H,19,22,23).
What are the key properties of 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione?
3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione has a molecular weight of 328.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 4584497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).