5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole

C12H13N5S — CID 176927390

IUPAC5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole
SMILESCCc1nc(C)nc2c1ncn2Cc1cncs1
InChIInChI=1S/C12H13N5S/c1-3-10-11-12(16-8(2)15-10)17(6-14-11)5-9-4-13-7-18-9/h4,6-7H,3,5H2,1-2H3
InChIKeyKRMDPDFLOHVWDA-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.20
Rot. Bonds3

About 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole

5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole (PubChem CID 176927390) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole
PubChem CID176927390
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole
SMILESCCc1nc(C)nc2c1ncn2Cc1cncs1
InChIInChI=1S/C12H13N5S/c1-3-10-11-12(16-8(2)15-10)17(6-14-11)5-9-4-13-7-18-9/h4,6-7H,3,5H2,1-2H3
InChIKeyKRMDPDFLOHVWDA-UHFFFAOYSA-N
XLogP2.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole (CID 176927390) is 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole is CCc1nc(C)nc2c1ncn2Cc1cncs1.
What is the InChIKey of 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole?
The InChIKey is KRMDPDFLOHVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-3-10-11-12(16-8(2)15-10)17(6-14-11)5-9-4-13-7-18-9/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole?
5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole has a molecular weight of 259.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 176927390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).