8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione

C19H18BrN5O4S — CID 30807919

IUPAC8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(-c2nc(Cn3c(Br)nc4c(=O)n(C)c(=O)n(C)c43)cs2)c1OC
InChIInChI=1S/C19H18BrN5O4S/c1-23-16-13(17(26)24(2)19(23)27)22-18(20)25(16)8-10-9-30-15(21-10)11-6-5-7-12(28-3)14(11)29-4/h5-7,9H,8H2,1-4H3
InChIKeyJNPXTYCYNMFWDG-UHFFFAOYSA-N
MW492.36 g/mol
LogP2.39
Rot. Bonds5

About 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione

8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 30807919) has the molecular formula C19H18BrN5O4S and a molecular weight of 492.36 g/mol. Its IUPAC name is 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID30807919
Molecular FormulaC19H18BrN5O4S
Molecular Weight492.36 g/mol
Exact Mass491.03
IUPAC Name8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(-c2nc(Cn3c(Br)nc4c(=O)n(C)c(=O)n(C)c43)cs2)c1OC
InChIInChI=1S/C19H18BrN5O4S/c1-23-16-13(17(26)24(2)19(23)27)22-18(20)25(16)8-10-9-30-15(21-10)11-6-5-7-12(28-3)14(11)29-4/h5-7,9H,8H2,1-4H3
InChIKeyJNPXTYCYNMFWDG-UHFFFAOYSA-N
XLogP2.39
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 30807919) is 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is COc1cccc(-c2nc(Cn3c(Br)nc4c(=O)n(C)c(=O)n(C)c43)cs2)c1OC.
What is the InChIKey of 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JNPXTYCYNMFWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O4S/c1-23-16-13(17(26)24(2)19(23)27)22-18(20)25(16)8-10-9-30-15(21-10)11-6-5-7-12(28-3)14(11)29-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 492.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 30807919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).