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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Related Compounds

2-methyl-9-[(3-methylpyrazin-2-yl)methyl]purin-6-amine
CID 155323723
5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one
CID 114583726
ethane;4-[(2-methyl-6-propan-2-ylpurin-9-yl)methyl]-1,3-thiazole
CID 176927566
9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine
CID 143429725
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876
4-(9-ethyl-2-methylpurin-6-yl)morpholine
CID 168920801
methyl 1-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 141395976
3-(1,3-thiazol-5-ylmethyl)-1H-imidazol-2-one
CID 103126048
N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine
CID 112644558
5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738462
5-(tetrazol-2-ylmethyl)-1,3-thiazole
CID 91546748
5-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazole
CID 112644464

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).