3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione

C15H16N4O2 — CID 3075953

IUPAC3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C15H16N4O2/c1-3-9-19-14(20)11-13(18(2)15(19)21)17-12(16-11)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyVFLDSWMPDOYKJA-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.50
Rot. Bonds3

About 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione

3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione (PubChem CID 3075953) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione
PubChem CID3075953
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C15H16N4O2/c1-3-9-19-14(20)11-13(18(2)15(19)21)17-12(16-11)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyVFLDSWMPDOYKJA-UHFFFAOYSA-N
XLogP1.50
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione (CID 3075953) is 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione?
The InChIKey is VFLDSWMPDOYKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-9-19-14(20)11-13(18(2)15(19)21)17-12(16-11)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione?
3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione has a molecular weight of 284.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenyl-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 3075953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).