3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione

C9H13N5O2 — CID 82463994

IUPAC3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(NC)n2C
InChIInChI=1S/C9H13N5O2/c1-4-14-6-5(7(15)12-9(14)16)13(3)8(10-2)11-6/h4H2,1-3H3,(H,10,11)(H,12,15,16)
InChIKeyIRDWPOXAHOZIFI-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.52
Rot. Bonds2

About 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione

3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione (PubChem CID 82463994) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione
PubChem CID82463994
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(NC)n2C
InChIInChI=1S/C9H13N5O2/c1-4-14-6-5(7(15)12-9(14)16)13(3)8(10-2)11-6/h4H2,1-3H3,(H,10,11)(H,12,15,16)
InChIKeyIRDWPOXAHOZIFI-UHFFFAOYSA-N
XLogP-0.52
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
8-amino-3-ethyl-7-methylpurine-2,6-dione
CID 82463984
8-(2-aminoethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 82464133
8-bromo-3,7-diethylpurine-2,6-dione
CID 82464024
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
7-ethyl-8-(ethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465455
N-methyl-2-[3-methyl-8-(methylamino)-2,6-dioxopurin-7-yl]acetamide
CID 27370815
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
1,3,7-triethyl-8-(methylamino)purine-2,6-dione
CID 82464428
3-cyclohexyl-7-ethyl-8-(methylamino)purine-2,6-dione
CID 82464295
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione?
The IUPAC name of 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione (CID 82463994) is 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione.
What is the SMILES notation for 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione?
The canonical SMILES for 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(NC)n2C.
What is the InChIKey of 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione?
The InChIKey is IRDWPOXAHOZIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-4-14-6-5(7(15)12-9(14)16)13(3)8(10-2)11-6/h4H2,1-3H3,(H,10,11)(H,12,15,16).
What are the key properties of 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione?
3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione has a molecular weight of 223.24 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione is sourced from PubChem (CID 82463994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).