7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione

C13H21N5O2 — CID 82464522

IUPAC7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)n(C)c(=O)n2C(C)C)n1CC
InChIInChI=1S/C13H21N5O2/c1-6-14-12-15-10-9(17(12)7-2)11(19)16(5)13(20)18(10)8(3)4/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyXBHVRGFZULAKAL-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.93
Rot. Bonds4

About 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione

7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione (PubChem CID 82464522) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
PubChem CID82464522
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)n(C)c(=O)n2C(C)C)n1CC
InChIInChI=1S/C13H21N5O2/c1-6-14-12-15-10-9(17(12)7-2)11(19)16(5)13(20)18(10)8(3)4/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyXBHVRGFZULAKAL-UHFFFAOYSA-N
XLogP0.93
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
3-butan-2-yl-1,7-diethyl-8-(ethylamino)purine-2,6-dione
CID 82464902
3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
CID 82464855
2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid
CID 82464524
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
CID 3620443
8-hydrazinyl-1,7-dimethyl-3-propan-2-ylpurine-2,6-dione
CID 82464557
7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione (CID 82464522) is 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione is CCNc1nc2c(c(=O)n(C)c(=O)n2C(C)C)n1CC.
What is the InChIKey of 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione?
The InChIKey is XBHVRGFZULAKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-6-14-12-15-10-9(17(12)7-2)11(19)16(5)13(20)18(10)8(3)4/h8H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione?
7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 82464522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).