1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione

C20H18N4O3 — CID 2823236

IUPAC1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C
InChIInChI=1S/C20H18N4O3/c1-13-15(9-6-10-16(13)27-2)24-18-17(21-12-22-18)19(25)23(20(24)26)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKeyQOIYBGDQOGZURD-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.24
Rot. Bonds4

About 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione

1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione (PubChem CID 2823236) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione
PubChem CID2823236
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C
InChIInChI=1S/C20H18N4O3/c1-13-15(9-6-10-16(13)27-2)24-18-17(21-12-22-18)19(25)23(20(24)26)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKeyQOIYBGDQOGZURD-UHFFFAOYSA-N
XLogP2.24
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione (CID 2823236) is 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione is COc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C.
What is the InChIKey of 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione?
The InChIKey is QOIYBGDQOGZURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-15(9-6-10-16(13)27-2)24-18-17(21-12-22-18)19(25)23(20(24)26)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,22).
What are the key properties of 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione?
1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione has a molecular weight of 362.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 2823236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).