2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one

C13H13N5O2 — CID 135491224

IUPAC2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one
SMILESCCOc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C13H13N5O2/c1-2-20-9-5-3-8(4-6-9)18-7-15-10-11(18)16-13(14)17-12(10)19/h3-7H,2H2,1H3,(H3,14,16,17,19)
InChIKeyTZPURGQMDKNECN-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.09
Rot. Bonds3

About 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one

2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one (PubChem CID 135491224) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one
PubChem CID135491224
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one
SMILESCCOc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C13H13N5O2/c1-2-20-9-5-3-8(4-6-9)18-7-15-10-11(18)16-13(14)17-12(10)19/h3-7H,2H2,1H3,(H3,14,16,17,19)
InChIKeyTZPURGQMDKNECN-UHFFFAOYSA-N
XLogP1.09
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one (CID 135491224) is 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one is CCOc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1.
What is the InChIKey of 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one?
The InChIKey is TZPURGQMDKNECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-2-20-9-5-3-8(4-6-9)18-7-15-10-11(18)16-13(14)17-12(10)19/h3-7H,2H2,1H3,(H3,14,16,17,19).
What are the key properties of 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one?
2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one has a molecular weight of 271.28 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(4-ethoxyphenyl)-1H-purin-6-one is sourced from PubChem (CID 135491224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).