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

C19H21N5O5 — CID 4907638

IUPAC7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C2=NOC(Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)c(OC)c1
InChIInChI=1S/C19H21N5O5/c1-22-17-16(18(25)23(2)19(22)26)24(10-20-17)9-12-7-14(21-29-12)13-6-5-11(27-3)8-15(13)28-4/h5-6,8,10,12H,7,9H2,1-4H3
InChIKeyWGEYQFNQKDPJML-UHFFFAOYSA-N
MW399.41 g/mol
LogP0.64
Rot. Bonds5

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

7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4907638) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4907638
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C2=NOC(Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)c(OC)c1
InChIInChI=1S/C19H21N5O5/c1-22-17-16(18(25)23(2)19(22)26)24(10-20-17)9-12-7-14(21-29-12)13-6-5-11(27-3)8-15(13)28-4/h5-6,8,10,12H,7,9H2,1-4H3
InChIKeyWGEYQFNQKDPJML-UHFFFAOYSA-N
XLogP0.64
TPSA101.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
CID 560178
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 146136750
7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 1034600
7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724631
3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione
CID 40512519
1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 40512547

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 4907638) is 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(C2=NOC(Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)c(OC)c1.
What is the InChIKey of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WGEYQFNQKDPJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-22-17-16(18(25)23(2)19(22)26)24(10-20-17)9-12-7-14(21-29-12)13-6-5-11(27-3)8-15(13)28-4/h5-6,8,10,12H,7,9H2,1-4H3.
What are the key properties of 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 399.41 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4907638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).