7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione

C18H15BrClN5O3S — CID 30301725

IUPAC7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Br)cc1-c1nc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cs1
InChIInChI=1S/C18H15BrClN5O3S/c1-23-14-13(16(26)24(2)18(23)27)25(17(20)22-14)7-10-8-29-15(21-10)11-6-9(19)4-5-12(11)28-3/h4-6,8H,7H2,1-3H3
InChIKeyKNSYJRTVTSMCEN-UHFFFAOYSA-N
MW496.77 g/mol
LogP3.03
Rot. Bonds4

About 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione

7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione (PubChem CID 30301725) has the molecular formula C18H15BrClN5O3S and a molecular weight of 496.77 g/mol. Its IUPAC name is 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
PubChem CID30301725
Molecular FormulaC18H15BrClN5O3S
Molecular Weight496.77 g/mol
Exact Mass494.98
IUPAC Name7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Br)cc1-c1nc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cs1
InChIInChI=1S/C18H15BrClN5O3S/c1-23-14-13(16(26)24(2)18(23)27)25(17(20)22-14)7-10-8-29-15(21-10)11-6-9(19)4-5-12(11)28-3/h4-6,8H,7H2,1-3H3
InChIKeyKNSYJRTVTSMCEN-UHFFFAOYSA-N
XLogP3.03
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.77
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione (CID 30301725) is 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione is COc1ccc(Br)cc1-c1nc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cs1.
What is the InChIKey of 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The InChIKey is KNSYJRTVTSMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN5O3S/c1-23-14-13(16(26)24(2)18(23)27)25(17(20)22-14)7-10-8-29-15(21-10)11-6-9(19)4-5-12(11)28-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione has a molecular weight of 496.77 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-8-chloro-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 30301725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).