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

C15H16N4O2 — CID 3075952

IUPAC1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3)nc21
InChIInChI=1S/C15H16N4O2/c1-3-9-19-13-11(14(20)18(2)15(19)21)16-12(17-13)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyDOCLKVJOWLIWLX-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.50
Rot. Bonds3

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

1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione (PubChem CID 3075952) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione
PubChem CID3075952
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3)nc21
InChIInChI=1S/C15H16N4O2/c1-3-9-19-13-11(14(20)18(2)15(19)21)16-12(17-13)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyDOCLKVJOWLIWLX-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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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
8-(p-Sulfophenyl)theophylline
CID 1908
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione (CID 3075952) is 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3)nc21.
What is the InChIKey of 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione?
The InChIKey is DOCLKVJOWLIWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-9-19-13-11(14(20)18(2)15(19)21)16-12(17-13)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione?
1-methyl-8-phenyl-3-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 1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 3075952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).