2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one

C21H20N4O2 — CID 157299235

IUPAC2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one
SMILESCCOc1cc(-c2cccc(CC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C21H20N4O2/c1-3-13-6-5-7-14(10-13)15-8-9-16(17(11-15)27-4-2)19-24-20-18(21(26)25-19)22-12-23-20/h5-12H,3-4H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyXEPMTRIUQSBDQY-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.94
Rot. Bonds5

About 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one

2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one (PubChem CID 157299235) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one
PubChem CID157299235
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one
SMILESCCOc1cc(-c2cccc(CC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C21H20N4O2/c1-3-13-6-5-7-14(10-13)15-8-9-16(17(11-15)27-4-2)19-24-20-18(21(26)25-19)22-12-23-20/h5-12H,3-4H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyXEPMTRIUQSBDQY-UHFFFAOYSA-N
XLogP3.94
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
CID 159660812
2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one
CID 159738998
4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid
CID 157259457
ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate
CID 158062139
2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
CID 157313764
(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;methyl 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoate
CID 159935997
2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]anilino]acetic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]acetic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;methane
CID 158891787
2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid
CID 160586345
3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid
CID 159827350
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208
2-[[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]methyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid
CID 159446331
5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid
CID 157299234

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one (CID 157299235) is 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one is CCOc1cc(-c2cccc(CC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one?
The InChIKey is XEPMTRIUQSBDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-13-6-5-7-14(10-13)15-8-9-16(17(11-15)27-4-2)19-24-20-18(21(26)25-19)22-12-23-20/h5-12H,3-4H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one?
2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one has a molecular weight of 360.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 157299235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).