7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione

C16H23N7O3 — CID 14748479

IUPAC7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione
SMILESCCN(CC)CCc1nc(CCn2cnc3c2c(=O)[nH]c(=O)n3C)no1
InChIInChI=1S/C16H23N7O3/c1-4-22(5-2)8-7-12-18-11(20-26-12)6-9-23-10-17-14-13(23)15(24)19-16(25)21(14)3/h10H,4-9H2,1-3H3,(H,19,24,25)
InChIKeyMXDQQSZOEFOKAN-UHFFFAOYSA-N
MW361.41 g/mol
LogP-0.07
Rot. Bonds8

About 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione

7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione (PubChem CID 14748479) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione
PubChem CID14748479
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione
SMILESCCN(CC)CCc1nc(CCn2cnc3c2c(=O)[nH]c(=O)n3C)no1
InChIInChI=1S/C16H23N7O3/c1-4-22(5-2)8-7-12-18-11(20-26-12)6-9-23-10-17-14-13(23)15(24)19-16(25)21(14)3/h10H,4-9H2,1-3H3,(H,19,24,25)
InChIKeyMXDQQSZOEFOKAN-UHFFFAOYSA-N
XLogP-0.07
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione (CID 14748479) is 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione is CCN(CC)CCc1nc(CCn2cnc3c2c(=O)[nH]c(=O)n3C)no1.
What is the InChIKey of 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione?
The InChIKey is MXDQQSZOEFOKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-4-22(5-2)8-7-12-18-11(20-26-12)6-9-23-10-17-14-13(23)15(24)19-16(25)21(14)3/h10H,4-9H2,1-3H3,(H,19,24,25).
What are the key properties of 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione?
7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione has a molecular weight of 361.41 g/mol, XLogP of -0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 14748479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).