6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one

C16H16N6O2 — CID 126504412

IUPAC6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one
SMILESCCOc1ncnc2[nH]c(=O)n(-c3ccc4ncn(CC)c4c3)c12
InChIInChI=1S/C16H16N6O2/c1-3-21-9-19-11-6-5-10(7-12(11)21)22-13-14(20-16(22)23)17-8-18-15(13)24-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,20,23)
InChIKeyVGTOZUONMMGYFZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.88
Rot. Bonds4

About 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one

6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one (PubChem CID 126504412) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one.

Molecular Properties

Compound Name6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one
PubChem CID126504412
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one
SMILESCCOc1ncnc2[nH]c(=O)n(-c3ccc4ncn(CC)c4c3)c12
InChIInChI=1S/C16H16N6O2/c1-3-21-9-19-11-6-5-10(7-12(11)21)22-13-14(20-16(22)23)17-8-18-15(13)24-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,20,23)
InChIKeyVGTOZUONMMGYFZ-UHFFFAOYSA-N
XLogP1.88
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one?
The IUPAC name of 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one (CID 126504412) is 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one.
What is the SMILES notation for 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one?
The canonical SMILES for 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one is CCOc1ncnc2[nH]c(=O)n(-c3ccc4ncn(CC)c4c3)c12.
What is the InChIKey of 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one?
The InChIKey is VGTOZUONMMGYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-3-21-9-19-11-6-5-10(7-12(11)21)22-13-14(20-16(22)23)17-8-18-15(13)24-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,20,23).
What are the key properties of 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one?
6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one has a molecular weight of 324.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-7-(3-ethylbenzimidazol-5-yl)-9H-purin-8-one is sourced from PubChem (CID 126504412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).