9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C18H21N5O2 — CID 4283095

IUPAC9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C18H21N5O2/c1-10-5-11(2)7-13(6-10)22-8-12(3)9-23-14-15(19-17(22)23)21(4)18(25)20-16(14)24/h5-7,12H,8-9H2,1-4H3,(H,20,24,25)
InChIKeyIPELEGBBNWXWNG-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.83
Rot. Bonds1

About 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4283095) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID4283095
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C18H21N5O2/c1-10-5-11(2)7-13(6-10)22-8-12(3)9-23-14-15(19-17(22)23)21(4)18(25)20-16(14)24/h5-7,12H,8-9H2,1-4H3,(H,20,24,25)
InChIKeyIPELEGBBNWXWNG-UHFFFAOYSA-N
XLogP1.83
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
1,3-Diethyl-8-phenylxanthine
CID 1328
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
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-(3-nitrophenyl)ethenyl)-, (E)-
CID 5374479
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CID 447371
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4283095) is 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1.
What is the InChIKey of 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is IPELEGBBNWXWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-10-5-11(2)7-13(6-10)22-8-12(3)9-23-14-15(19-17(22)23)21(4)18(25)20-16(14)24/h5-7,12H,8-9H2,1-4H3,(H,20,24,25).
What are the key properties of 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 339.40 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4283095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).