1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione

C18H18N4O2 — CID 150686740

IUPAC1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C2C=Cc3ccccc32)c(=O)c2[nH]cnc21
InChIInChI=1S/C18H18N4O2/c1-11(2)9-21-16-15(19-10-20-16)17(23)22(18(21)24)14-8-7-12-5-3-4-6-13(12)14/h3-8,10-11,14H,9H2,1-2H3,(H,19,20)
InChIKeyJJACPQWGBIQRJD-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.16
Rot. Bonds3

About 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione

1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 150686740) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID150686740
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C2C=Cc3ccccc32)c(=O)c2[nH]cnc21
InChIInChI=1S/C18H18N4O2/c1-11(2)9-21-16-15(19-10-20-16)17(23)22(18(21)24)14-8-7-12-5-3-4-6-13(12)14/h3-8,10-11,14H,9H2,1-2H3,(H,19,20)
InChIKeyJJACPQWGBIQRJD-UHFFFAOYSA-N
XLogP2.16
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione with MolForge

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Related Compounds

methanamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 70150646
3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
CID 59980723
8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 90843454
3-(2-methylpropyl)-7H-purine-2,6-dithione
CID 11776453
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
3-cyclohexyl-1-ethyl-7H-purine-2,6-dione
CID 22506520
1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione
CID 59286731
1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
CID 174592039
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
CID 101399407
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548

Frequently Asked Questions

What is the IUPAC name of 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 150686740) is 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)n(C2C=Cc3ccccc32)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is JJACPQWGBIQRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11(2)9-21-16-15(19-10-20-16)17(23)22(18(21)24)14-8-7-12-5-3-4-6-13(12)14/h3-8,10-11,14H,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione?
1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 322.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 150686740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).