4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole

C13H14ClN5OS — CID 106037250

IUPAC4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
SMILESCOc1ncnc2c1nc(CCl)n2CCc1csc(C)n1
InChIInChI=1S/C13H14ClN5OS/c1-8-17-9(6-21-8)3-4-19-10(5-14)18-11-12(19)15-7-16-13(11)20-2/h6-7H,3-5H2,1-2H3
InChIKeyMKXYABBWDRGKDV-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.58
Rot. Bonds5

About 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole

4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole (PubChem CID 106037250) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
PubChem CID106037250
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC Name4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
SMILESCOc1ncnc2c1nc(CCl)n2CCc1csc(C)n1
InChIInChI=1S/C13H14ClN5OS/c1-8-17-9(6-21-8)3-4-19-10(5-14)18-11-12(19)15-7-16-13(11)20-2/h6-7H,3-5H2,1-2H3
InChIKeyMKXYABBWDRGKDV-UHFFFAOYSA-N
XLogP2.58
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
CID 104763355
8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
CID 82940592
8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
CID 113457936
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
CID 103063822
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037000
6-methoxy-4-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-4,5-diamine
CID 113253638
4-[[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-methyl-1,3-thiazole
CID 79301013
8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine
CID 80715712
8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
CID 114109136
2-[2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]ethyl]-4-methyl-1,3-thiazole
CID 115323009

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole (CID 106037250) is 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole is COc1ncnc2c1nc(CCl)n2CCc1csc(C)n1.
What is the InChIKey of 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole?
The InChIKey is MKXYABBWDRGKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-8-17-9(6-21-8)3-4-19-10(5-14)18-11-12(19)15-7-16-13(11)20-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole?
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole has a molecular weight of 323.81 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 106037250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).