7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

C17H18N4O4 — CID 6485858

IUPAC7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCCc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1
InChIInChI=1S/C17H18N4O4/c1-3-10-4-6-11(7-5-10)24-9-12-8-21-13-14(18-17(21)25-12)20(2)16(23)19-15(13)22/h4-7,12H,3,8-9H2,1-2H3,(H,19,22,23)
InChIKeyIIGLGWLONZRYAN-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.83
Rot. Bonds4

About 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 6485858) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID6485858
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCCc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1
InChIInChI=1S/C17H18N4O4/c1-3-10-4-6-11(7-5-10)24-9-12-8-21-13-14(18-17(21)25-12)20(2)16(23)19-15(13)22/h4-7,12H,3,8-9H2,1-2H3,(H,19,22,23)
InChIKeyIIGLGWLONZRYAN-UHFFFAOYSA-N
XLogP0.83
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3830600
8-(Allylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3154190
8-(Sec-butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3877450
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (CID 6485858) is 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is CCc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1.
What is the InChIKey of 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is IIGLGWLONZRYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-3-10-4-6-11(7-5-10)24-9-12-8-21-13-14(18-17(21)25-12)20(2)16(23)19-15(13)22/h4-7,12H,3,8-9H2,1-2H3,(H,19,22,23).
What are the key properties of 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 342.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 6485858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).