1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione

C15H24N4O2 — CID 174592039

IUPAC1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
SMILESCC(C)CC(CC(C)C)n1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C15H24N4O2/c1-9(2)6-11(7-10(3)4)19-14(20)12-13(17-8-16-12)18(5)15(19)21/h8-11H,6-7H2,1-5H3,(H,16,17)
InChIKeyCLZKMXYJNGHYOF-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.06
Rot. Bonds5

About 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione

1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione (PubChem CID 174592039) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
PubChem CID174592039
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
SMILESCC(C)CC(CC(C)C)n1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C15H24N4O2/c1-9(2)6-11(7-10(3)4)19-14(20)12-13(17-8-16-12)18(5)15(19)21/h8-11H,6-7H2,1-5H3,(H,16,17)
InChIKeyCLZKMXYJNGHYOF-UHFFFAOYSA-N
XLogP2.06
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione (CID 174592039) is 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione is CC(C)CC(CC(C)C)n1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is CLZKMXYJNGHYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-9(2)6-11(7-10(3)4)19-14(20)12-13(17-8-16-12)18(5)15(19)21/h8-11H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione?
1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 292.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 174592039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).