7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C11H18N4O2 — CID 71121075

IUPAC7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H18N4O2/c1-4-5-6-15-7-12-9-8(15)10(16)14(3)11(17)13(9)2/h7-9H,4-6H2,1-3H3
InChIKeyJFFCQLZOGOAQGP-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.35
Rot. Bonds3

About 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione

7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 71121075) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID71121075
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H18N4O2/c1-4-5-6-15-7-12-9-8(15)10(16)14(3)11(17)13(9)2/h7-9H,4-6H2,1-3H3
InChIKeyJFFCQLZOGOAQGP-UHFFFAOYSA-N
XLogP0.35
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 71121075) is 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CCCCN1C=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is JFFCQLZOGOAQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-4-5-6-15-7-12-9-8(15)10(16)14(3)11(17)13(9)2/h7-9H,4-6H2,1-3H3.
What are the key properties of 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 238.29 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 71121075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).