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

C18H15Cl2N5O3S — CID 24595002

IUPAC8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2csc(COc3ccc(Cl)cc3)n2)n(C)c1=O
InChIInChI=1S/C18H15Cl2N5O3S/c1-23-15-14(16(26)24(2)18(23)27)25(17(20)22-15)7-11-9-29-13(21-11)8-28-12-5-3-10(19)4-6-12/h3-6,9H,7-8H2,1-2H3
InChIKeyOJWPQCBOUNUBCW-UHFFFAOYSA-N
MW452.32 g/mol
LogP2.82
Rot. Bonds5

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

8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 24595002) has the molecular formula C18H15Cl2N5O3S and a molecular weight of 452.32 g/mol. Its IUPAC name is 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID24595002
Molecular FormulaC18H15Cl2N5O3S
Molecular Weight452.32 g/mol
Exact Mass451.03
IUPAC Name8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2csc(COc3ccc(Cl)cc3)n2)n(C)c1=O
InChIInChI=1S/C18H15Cl2N5O3S/c1-23-15-14(16(26)24(2)18(23)27)25(17(20)22-15)7-11-9-29-13(21-11)8-28-12-5-3-10(19)4-6-12/h3-6,9H,7-8H2,1-2H3
InChIKeyOJWPQCBOUNUBCW-UHFFFAOYSA-N
XLogP2.82
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 25352957
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 28918170
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 41475940
N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 100994564

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 24595002) is 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2csc(COc3ccc(Cl)cc3)n2)n(C)c1=O.
What is the InChIKey of 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OJWPQCBOUNUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O3S/c1-23-15-14(16(26)24(2)18(23)27)25(17(20)22-15)7-11-9-29-13(21-11)8-28-12-5-3-10(19)4-6-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 452.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 24595002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).