7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione

C18H23N5O3 — CID 646330

IUPAC7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN(CCO)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H23N5O3/c1-20-16-15(17(25)21(2)18(20)26)23(13-19-16)9-8-22(10-11-24)12-14-6-4-3-5-7-14/h3-7,13,24H,8-12H2,1-2H3
InChIKeyXXVDVZFDOWMKLD-UHFFFAOYSA-N
MW357.41 g/mol
LogP-0.07
Rot. Bonds7

About 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 646330) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID646330
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN(CCO)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H23N5O3/c1-20-16-15(17(25)21(2)18(20)26)23(13-19-16)9-8-22(10-11-24)12-14-6-4-3-5-7-14/h3-7,13,24H,8-12H2,1-2H3
InChIKeyXXVDVZFDOWMKLD-UHFFFAOYSA-N
XLogP-0.07
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione (CID 646330) is 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCN(CCO)Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is XXVDVZFDOWMKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-20-16-15(17(25)21(2)18(20)26)23(13-19-16)9-8-22(10-11-24)12-14-6-4-3-5-7-14/h3-7,13,24H,8-12H2,1-2H3.
What are the key properties of 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 357.41 g/mol, XLogP of -0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 646330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).