3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione

C21H20N4O2 — CID 87704941

IUPAC3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3cccc(C)c3)n2CC)n(CC)c1=O
InChIInChI=1S/C21H20N4O2/c1-5-13-25-20(26)18-19(24(7-3)21(25)27)22-17(23(18)6-2)12-11-16-10-8-9-15(4)14-16/h1,8-10,14H,6-7,13H2,2-4H3
InChIKeySKBOJABJYLKNAI-UHFFFAOYSA-N
MW360.42 g/mol
LogP1.74
Rot. Bonds3

About 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione

3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione (PubChem CID 87704941) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione
PubChem CID87704941
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3cccc(C)c3)n2CC)n(CC)c1=O
InChIInChI=1S/C21H20N4O2/c1-5-13-25-20(26)18-19(24(7-3)21(25)27)22-17(23(18)6-2)12-11-16-10-8-9-15(4)14-16/h1,8-10,14H,6-7,13H2,2-4H3
InChIKeySKBOJABJYLKNAI-UHFFFAOYSA-N
XLogP1.74
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione (CID 87704941) is 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(C#Cc3cccc(C)c3)n2CC)n(CC)c1=O.
What is the InChIKey of 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is SKBOJABJYLKNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-5-13-25-20(26)18-19(24(7-3)21(25)27)22-17(23(18)6-2)12-11-16-10-8-9-15(4)14-16/h1,8-10,14H,6-7,13H2,2-4H3.
What are the key properties of 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione?
3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 360.42 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 87704941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).