8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione

C25H24ClN5O4 — CID 664465

IUPAC8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C2=NOC(Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIInChI=1S/C25H24ClN5O4/c1-29-23-22(24(32)30(2)25(29)33)31(21(27-23)12-15-4-8-17(26)9-5-15)14-19-13-20(28-35-19)16-6-10-18(34-3)11-7-16/h4-11,19H,12-14H2,1-3H3
InChIKeyVWBZRBIQAKYQDG-UHFFFAOYSA-N
MW493.95 g/mol
LogP2.88
Rot. Bonds6

About 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione

8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 664465) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID664465
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C2=NOC(Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIInChI=1S/C25H24ClN5O4/c1-29-23-22(24(32)30(2)25(29)33)31(21(27-23)12-15-4-8-17(26)9-5-15)14-19-13-20(28-35-19)16-6-10-18(34-3)11-7-16/h4-11,19H,12-14H2,1-3H3
InChIKeyVWBZRBIQAKYQDG-UHFFFAOYSA-N
XLogP2.88
TPSA92.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 664465) is 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(C2=NOC(Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1.
What is the InChIKey of 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VWBZRBIQAKYQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-29-23-22(24(32)30(2)25(29)33)31(21(27-23)12-15-4-8-17(26)9-5-15)14-19-13-20(28-35-19)16-6-10-18(34-3)11-7-16/h4-11,19H,12-14H2,1-3H3.
What are the key properties of 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione?
8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 493.95 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methyl]-7-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 664465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).