1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione

C18H19N5O4 — CID 664343

IUPAC1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccccc1C1=NOC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1
InChIInChI=1S/C18H19N5O4/c1-21-10-19-16-15(21)17(24)23(18(25)22(16)2)9-11-8-13(20-27-11)12-6-4-5-7-14(12)26-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyAQWXLNOOWSMTKT-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.64
Rot. Bonds4

About 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione

1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 664343) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID664343
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccccc1C1=NOC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1
InChIInChI=1S/C18H19N5O4/c1-21-10-19-16-15(21)17(24)23(18(25)22(16)2)9-11-8-13(20-27-11)12-6-4-5-7-14(12)26-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyAQWXLNOOWSMTKT-UHFFFAOYSA-N
XLogP0.64
TPSA92.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione (CID 664343) is 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione is COc1ccccc1C1=NOC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1.
What is the InChIKey of 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is AQWXLNOOWSMTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-21-10-19-16-15(21)17(24)23(18(25)22(16)2)9-11-8-13(20-27-11)12-6-4-5-7-14(12)26-3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione?
1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 369.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 664343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).