2-(2-methylphenoxy)-1-propyl-7H-purin-6-one

C15H16N4O2 — CID 123407970

IUPAC2-(2-methylphenoxy)-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2ccccc2C)nc2nc[nH]c2c1=O
InChIInChI=1S/C15H16N4O2/c1-3-8-19-14(20)12-13(17-9-16-12)18-15(19)21-11-7-5-4-6-10(11)2/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyLPYUBEQFIVTZHE-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.63
Rot. Bonds4

About 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one

2-(2-methylphenoxy)-1-propyl-7H-purin-6-one (PubChem CID 123407970) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-propyl-7H-purin-6-one
PubChem CID123407970
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-(2-methylphenoxy)-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2ccccc2C)nc2nc[nH]c2c1=O
InChIInChI=1S/C15H16N4O2/c1-3-8-19-14(20)12-13(17-9-16-12)18-15(19)21-11-7-5-4-6-10(11)2/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyLPYUBEQFIVTZHE-UHFFFAOYSA-N
XLogP2.63
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one?
The IUPAC name of 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one (CID 123407970) is 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one.
What is the SMILES notation for 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one?
The canonical SMILES for 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one is CCCn1c(Oc2ccccc2C)nc2nc[nH]c2c1=O.
What is the InChIKey of 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one?
The InChIKey is LPYUBEQFIVTZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-8-19-14(20)12-13(17-9-16-12)18-15(19)21-11-7-5-4-6-10(11)2/h4-7,9H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one?
2-(2-methylphenoxy)-1-propyl-7H-purin-6-one has a molecular weight of 284.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-propyl-7H-purin-6-one is sourced from PubChem (CID 123407970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).