3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione

C16H16N4O2 — CID 5053422

IUPAC3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIInChI=1S/C16H16N4O2/c1-4-10-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChIKeyDKISSNPEWQAXRA-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.29
Rot. Bonds3

About 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione

3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione (PubChem CID 5053422) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione
PubChem CID5053422
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIInChI=1S/C16H16N4O2/c1-4-10-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChIKeyDKISSNPEWQAXRA-UHFFFAOYSA-N
XLogP1.29
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione (CID 5053422) is 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is DKISSNPEWQAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-4-10-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3.
What are the key properties of 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione?
3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 296.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 5053422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).