1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione

C15H16N4O2 — CID 11781054

IUPAC1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccccc3)[nH]c2c1=O
InChIInChI=1S/C15H16N4O2/c1-2-3-9-19-14(20)11-13(18-15(19)21)17-12(16-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,16,17)(H,18,21)
InChIKeyUGAWDWCYTZJBPQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.88
Rot. Bonds4

About 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione

1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione (PubChem CID 11781054) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
PubChem CID11781054
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccccc3)[nH]c2c1=O
InChIInChI=1S/C15H16N4O2/c1-2-3-9-19-14(20)11-13(18-15(19)21)17-12(16-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,16,17)(H,18,21)
InChIKeyUGAWDWCYTZJBPQ-UHFFFAOYSA-N
XLogP1.88
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione (CID 11781054) is 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione is CCCCn1c(=O)[nH]c2nc(-c3ccccc3)[nH]c2c1=O.
What is the InChIKey of 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione?
The InChIKey is UGAWDWCYTZJBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-2-3-9-19-14(20)11-13(18-15(19)21)17-12(16-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,16,17)(H,18,21).
What are the key properties of 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione?
1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione has a molecular weight of 284.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 11781054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).