1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione

C18H22N4O3 — CID 46062133

IUPAC1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2C(C)C)n(-c2ccccc2C)c1=O
InChIInChI=1S/C18H22N4O3/c1-12(2)21-11-19-16-15(21)17(23)20(9-10-25-4)18(24)22(16)14-8-6-5-7-13(14)3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRFUBFOUTXDOKDH-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.88
Rot. Bonds5

About 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione

1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione (PubChem CID 46062133) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione
PubChem CID46062133
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2C(C)C)n(-c2ccccc2C)c1=O
InChIInChI=1S/C18H22N4O3/c1-12(2)21-11-19-16-15(21)17(23)20(9-10-25-4)18(24)22(16)14-8-6-5-7-13(14)3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRFUBFOUTXDOKDH-UHFFFAOYSA-N
XLogP1.88
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione (CID 46062133) is 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione is COCCn1c(=O)c2c(ncn2C(C)C)n(-c2ccccc2C)c1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione?
The InChIKey is RFUBFOUTXDOKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(2)21-11-19-16-15(21)17(23)20(9-10-25-4)18(24)22(16)14-8-6-5-7-13(14)3/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione?
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione has a molecular weight of 342.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 46062133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).