7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione

C14H21N5O2 — CID 936782

IUPAC7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CN2CCCCCC2)n(C)c1=O
InChIInChI=1S/C14H21N5O2/c1-16-12-11(13(20)17(2)14(16)21)19(9-15-12)10-18-7-5-3-4-6-8-18/h9H,3-8,10H2,1-2H3
InChIKeyUJUCFEWIQZDVPC-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.27
Rot. Bonds2

About 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione

7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 936782) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID936782
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CN2CCCCCC2)n(C)c1=O
InChIInChI=1S/C14H21N5O2/c1-16-12-11(13(20)17(2)14(16)21)19(9-15-12)10-18-7-5-3-4-6-8-18/h9H,3-8,10H2,1-2H3
InChIKeyUJUCFEWIQZDVPC-UHFFFAOYSA-N
XLogP0.27
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione (CID 936782) is 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CN2CCCCCC2)n(C)c1=O.
What is the InChIKey of 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is UJUCFEWIQZDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-16-12-11(13(20)17(2)14(16)21)19(9-15-12)10-18-7-5-3-4-6-8-18/h9H,3-8,10H2,1-2H3.
What are the key properties of 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione?
7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 291.36 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 936782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).