7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione

C11H17N5O2 — CID 10612

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IUPAC7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3
InChIKeyCMKUGKVVUUGBHJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP-1.00
Rot. Bonds3

About 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 10612) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID10612
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3
InChIKeyCMKUGKVVUUGBHJ-UHFFFAOYSA-N
XLogP-1.00
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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7-Methylxanthine
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Pentoxifylline
CID 4740
Proxyphylline
CID 4977
Paraxanthine
CID 4687
Propentofylline
CID 4938
1-Methylxanthine
CID 80220
Enprofylline
CID 1676
Doxofylline
CID 50942

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione (CID 10612) is 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione is CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CMKUGKVVUUGBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3.
What are the key properties of 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 251.29 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 10612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).