7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione

C19H19N5O2S — CID 166350399

IUPAC7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cscn1)n2Cc1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-2-3-9-23-17-15(18(25)22-19(23)26)24(10-13-7-5-4-6-8-13)16(21-17)14-11-27-12-20-14/h4-8,11-12H,2-3,9-10H2,1H3,(H,22,25,26)
InChIKeyGPUQYKCXVBBWHK-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.86
Rot. Bonds6

About 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione

7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione (PubChem CID 166350399) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
PubChem CID166350399
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cscn1)n2Cc1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-2-3-9-23-17-15(18(25)22-19(23)26)24(10-13-7-5-4-6-8-13)16(21-17)14-11-27-12-20-14/h4-8,11-12H,2-3,9-10H2,1H3,(H,22,25,26)
InChIKeyGPUQYKCXVBBWHK-UHFFFAOYSA-N
XLogP2.86
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione with MolForge

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Related Compounds

7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 2999237
3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione
CID 17462856
3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione
CID 167806457
2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide
CID 24598927
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726
3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
CID 5158545
7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione
CID 3549128
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838
3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione
CID 38980079

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione (CID 166350399) is 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cscn1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione?
The InChIKey is GPUQYKCXVBBWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-2-3-9-23-17-15(18(25)22-19(23)26)24(10-13-7-5-4-6-8-13)16(21-17)14-11-27-12-20-14/h4-8,11-12H,2-3,9-10H2,1H3,(H,22,25,26).
What are the key properties of 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione?
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione has a molecular weight of 381.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione is sourced from PubChem (CID 166350399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).