8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione

C25H25N5O5 — CID 666224

IUPAC8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione
SMILESCOc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CC2CC(c3ccccc3)=NO2)cc1OC
InChIInChI=1S/C25H25N5O5/c1-28-23-21(24(31)29(2)25(28)32)30(14-17-13-18(27-35-17)15-8-6-5-7-9-15)22(26-23)16-10-11-19(33-3)20(12-16)34-4/h5-12,17H,13-14H2,1-4H3
InChIKeyDBHNZKYKRJTFAT-UHFFFAOYSA-N
MW475.51 g/mol
LogP2.31
Rot. Bonds6

About 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione

8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione (PubChem CID 666224) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione
PubChem CID666224
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione
SMILESCOc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CC2CC(c3ccccc3)=NO2)cc1OC
InChIInChI=1S/C25H25N5O5/c1-28-23-21(24(31)29(2)25(28)32)30(14-17-13-18(27-35-17)15-8-6-5-7-9-15)22(26-23)16-10-11-19(33-3)20(12-16)34-4/h5-12,17H,13-14H2,1-4H3
InChIKeyDBHNZKYKRJTFAT-UHFFFAOYSA-N
XLogP2.31
TPSA101.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione with MolForge

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Related Compounds

CID 5311037
CID 5311037
CID 6448585
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CID 6445882
CID 6445882
CID 6445788
CID 6445788
CID 6448584
CID 6448584
CID 6448587
CID 6448587
CID 6448605
CID 6448605
CID 6448607
CID 6448607
CID 6448749
CID 6448749
CID 6448751
CID 6448751
CID 6448752
CID 6448752
CID 6448758
CID 6448758

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione (CID 666224) is 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione is COc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CC2CC(c3ccccc3)=NO2)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione?
The InChIKey is DBHNZKYKRJTFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-28-23-21(24(31)29(2)25(28)32)30(14-17-13-18(27-35-17)15-8-6-5-7-9-15)22(26-23)16-10-11-19(33-3)20(12-16)34-4/h5-12,17H,13-14H2,1-4H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione?
8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione has a molecular weight of 475.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 666224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).