1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione

C19H16N4O3 — CID 631549

IUPAC1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione
SMILESCOc1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1
InChIInChI=1S/C19H16N4O3/c1-26-15-9-7-14(8-10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyIUPIJUMZTWDFCX-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.93
Rot. Bonds4

About 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione

1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione (PubChem CID 631549) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione
PubChem CID631549
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione
SMILESCOc1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1
InChIInChI=1S/C19H16N4O3/c1-26-15-9-7-14(8-10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyIUPIJUMZTWDFCX-UHFFFAOYSA-N
XLogP1.93
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione (CID 631549) is 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione is COc1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1.
What is the InChIKey of 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione?
The InChIKey is IUPIJUMZTWDFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-26-15-9-7-14(8-10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21).
What are the key properties of 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione?
1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione has a molecular weight of 348.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methoxyphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 631549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).