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

C15H19N5O2S — CID 71855962

IUPAC7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2nc(C(C)(C)C)cs2)n(C)c1=O
InChIInChI=1S/C15H19N5O2S/c1-15(2,3)9-7-23-10(17-9)6-20-8-16-12-11(20)13(21)19(5)14(22)18(12)4/h7-8H,6H2,1-5H3
InChIKeyACWVVDFOZCIPMJ-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.24
Rot. Bonds2

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

7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 71855962) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID71855962
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2nc(C(C)(C)C)cs2)n(C)c1=O
InChIInChI=1S/C15H19N5O2S/c1-15(2,3)9-7-23-10(17-9)6-20-8-16-12-11(20)13(21)19(5)14(22)18(12)4/h7-8H,6H2,1-5H3
InChIKeyACWVVDFOZCIPMJ-UHFFFAOYSA-N
XLogP1.24
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 71855962) is 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2nc(C(C)(C)C)cs2)n(C)c1=O.
What is the InChIKey of 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ACWVVDFOZCIPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-15(2,3)9-7-23-10(17-9)6-20-8-16-12-11(20)13(21)19(5)14(22)18(12)4/h7-8H,6H2,1-5H3.
What are the key properties of 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 333.42 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 71855962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).