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

C12H14N4O2 — CID 54291692

IUPAC1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1
InChIInChI=1S/C12H14N4O2/c1-6-13-9-10(14-6)15(7-2-3-7)12(18)16(11(9)17)8-4-5-8/h7-8H,2-5H2,1H3,(H,13,14)
InChIKeyRXYFVOPDFRQKMJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.86
Rot. Bonds2

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

1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione (PubChem CID 54291692) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione
PubChem CID54291692
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1
InChIInChI=1S/C12H14N4O2/c1-6-13-9-10(14-6)15(7-2-3-7)12(18)16(11(9)17)8-4-5-8/h7-8H,2-5H2,1H3,(H,13,14)
InChIKeyRXYFVOPDFRQKMJ-UHFFFAOYSA-N
XLogP0.86
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione?
The IUPAC name of 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione (CID 54291692) is 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione is Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1.
What is the InChIKey of 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione?
The InChIKey is RXYFVOPDFRQKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-6-13-9-10(14-6)15(7-2-3-7)12(18)16(11(9)17)8-4-5-8/h7-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione?
1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione has a molecular weight of 246.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 54291692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).