3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione

C13H20N4O2 — CID 123864477

IUPAC3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
SMILESCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C
InChIInChI=1S/C13H20N4O2/c1-5-6-9-14-11-10(17(9)7-8(2)3)12(18)15-13(19)16(11)4/h8H,5-7H2,1-4H3,(H,15,18,19)
InChIKeyRADLCINGAQSGED-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.03
Rot. Bonds4

About 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione

3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione (PubChem CID 123864477) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
PubChem CID123864477
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
SMILESCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C
InChIInChI=1S/C13H20N4O2/c1-5-6-9-14-11-10(17(9)7-8(2)3)12(18)15-13(19)16(11)4/h8H,5-7H2,1-4H3,(H,15,18,19)
InChIKeyRADLCINGAQSGED-UHFFFAOYSA-N
XLogP1.03
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 28874864
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
7-ethyl-3-methyl-8-(2-piperazin-1-ylethyl)purine-2,6-dione
CID 82463977
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 648642
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione (CID 123864477) is 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione is CCCc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C.
What is the InChIKey of 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione?
The InChIKey is RADLCINGAQSGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-5-6-9-14-11-10(17(9)7-8(2)3)12(18)15-13(19)16(11)4/h8H,5-7H2,1-4H3,(H,15,18,19).
What are the key properties of 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione?
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione has a molecular weight of 264.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione is sourced from PubChem (CID 123864477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).