7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

C18H20N4O4 — CID 6485857

IUPAC7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCCc1cccc(OCC2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)O2)c1
InChIInChI=1S/C18H20N4O4/c1-4-11-6-5-7-12(8-11)25-10-13-9-22-14-15(19-17(22)26-13)20(2)18(24)21(3)16(14)23/h5-8,13H,4,9-10H2,1-3H3
InChIKeyVKDLPAOVRLBXNV-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.84
Rot. Bonds4

About 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 6485857) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID6485857
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCCc1cccc(OCC2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)O2)c1
InChIInChI=1S/C18H20N4O4/c1-4-11-6-5-7-12(8-11)25-10-13-9-22-14-15(19-17(22)26-13)20(2)18(24)21(3)16(14)23/h5-8,13H,4,9-10H2,1-3H3
InChIKeyVKDLPAOVRLBXNV-UHFFFAOYSA-N
XLogP0.84
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-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-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
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-(2,3-dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
CID 6448749
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
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-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (CID 6485857) is 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is CCc1cccc(OCC2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)O2)c1.
What is the InChIKey of 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is VKDLPAOVRLBXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-4-11-6-5-7-12(8-11)25-10-13-9-22-14-15(19-17(22)26-13)20(2)18(24)21(3)16(14)23/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 356.38 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethylphenoxy)methyl]-2,4-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 6485857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).