9-benzyl-1-prop-2-enylpurin-6-one

C15H14N4O — CID 517904

IUPAC9-benzyl-1-prop-2-enylpurin-6-one
SMILESC=CCn1cnc2c(ncn2Cc2ccccc2)c1=O
InChIInChI=1S/C15H14N4O/c1-2-8-18-11-17-14-13(15(18)20)16-10-19(14)9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2
InChIKeyKGDYVANAUGZTCM-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.83
Rot. Bonds4

About 9-benzyl-1-prop-2-enylpurin-6-one

9-benzyl-1-prop-2-enylpurin-6-one (PubChem CID 517904) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 9-benzyl-1-prop-2-enylpurin-6-one.

Molecular Properties

Compound Name9-benzyl-1-prop-2-enylpurin-6-one
PubChem CID517904
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name9-benzyl-1-prop-2-enylpurin-6-one
SMILESC=CCn1cnc2c(ncn2Cc2ccccc2)c1=O
InChIInChI=1S/C15H14N4O/c1-2-8-18-11-17-14-13(15(18)20)16-10-19(14)9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2
InChIKeyKGDYVANAUGZTCM-UHFFFAOYSA-N
XLogP1.83
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-prop-2-enylpurin-6-one?
The IUPAC name of 9-benzyl-1-prop-2-enylpurin-6-one (CID 517904) is 9-benzyl-1-prop-2-enylpurin-6-one.
What is the SMILES notation for 9-benzyl-1-prop-2-enylpurin-6-one?
The canonical SMILES for 9-benzyl-1-prop-2-enylpurin-6-one is C=CCn1cnc2c(ncn2Cc2ccccc2)c1=O.
What is the InChIKey of 9-benzyl-1-prop-2-enylpurin-6-one?
The InChIKey is KGDYVANAUGZTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-2-8-18-11-17-14-13(15(18)20)16-10-19(14)9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2.
What are the key properties of 9-benzyl-1-prop-2-enylpurin-6-one?
9-benzyl-1-prop-2-enylpurin-6-one has a molecular weight of 266.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-prop-2-enylpurin-6-one is sourced from PubChem (CID 517904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).