7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione

C21H20N6O2S — CID 134205584

IUPAC7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1
InChIInChI=1S/C21H20N6O2S/c1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15/h4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29)
InChIKeyFAJFZWRIIDOQRK-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.56
Rot. Bonds5

About 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione

7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione (PubChem CID 134205584) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione
PubChem CID134205584
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1
InChIInChI=1S/C21H20N6O2S/c1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15/h4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29)
InChIKeyFAJFZWRIIDOQRK-UHFFFAOYSA-N
XLogP2.56
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione (CID 134205584) is 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione?
The InChIKey is FAJFZWRIIDOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15/h4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29).
What are the key properties of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione?
7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione has a molecular weight of 420.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 134205584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).