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

C13H15N5O2S — CID 30992550

IUPAC7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1
InChIInChI=1S/C13H15N5O2S/c1-4-9-15-8(6-21-9)5-18-7-14-11-10(18)12(19)17(3)13(20)16(11)2/h6-7H,4-5H2,1-3H3
InChIKeyMAHUCMBYCDSGPK-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.50
Rot. Bonds3

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

7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 30992550) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID30992550
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1
InChIInChI=1S/C13H15N5O2S/c1-4-9-15-8(6-21-9)5-18-7-14-11-10(18)12(19)17(3)13(20)16(11)2/h6-7H,4-5H2,1-3H3
InChIKeyMAHUCMBYCDSGPK-UHFFFAOYSA-N
XLogP0.50
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 30992550) is 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is CCc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1.
What is the InChIKey of 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MAHUCMBYCDSGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-4-9-15-8(6-21-9)5-18-7-14-11-10(18)12(19)17(3)13(20)16(11)2/h6-7H,4-5H2,1-3H3.
What are the key properties of 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 305.36 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 30992550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).