6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H18N2O2S — CID 91455885

IUPAC6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCOc1ccc(-c2c(C)nc3sccn3c2=O)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-4-10-21-14-7-5-13(6-8-14)15-12(2)18-17-19(16(15)20)9-11-22-17/h5-9,11H,3-4,10H2,1-2H3
InChIKeySVVNDGBQMCSGMM-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.91
Rot. Bonds5

About 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91455885) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID91455885
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCOc1ccc(-c2c(C)nc3sccn3c2=O)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-4-10-21-14-7-5-13(6-8-14)15-12(2)18-17-19(16(15)20)9-11-22-17/h5-9,11H,3-4,10H2,1-2H3
InChIKeySVVNDGBQMCSGMM-UHFFFAOYSA-N
XLogP3.91
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-butoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 19224481
2-(4-fluorophenoxy)-N-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)acetamide
CID 50834886
7-methoxy-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70581292
6-iodo-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753571
4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile
CID 66753437
5-(bromomethyl)-6-(4-propoxyphenoxy)imidazo[2,1-b][1,3]thiazole
CID 107087459
2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5159817
ethyl 2-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-2-oxoacetate
CID 16933416
3-(4-methoxyphenyl)-N-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)propanamide
CID 16933458
1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162196378
2-amino-4-(4-butoxyphenyl)-6-methylpyrimidine-5-carboxamide
CID 54850497
2-(4-butoxyphenyl)-1,3-difluorobenzene
CID 59931484

Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 91455885) is 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCCCOc1ccc(-c2c(C)nc3sccn3c2=O)cc1.
What is the InChIKey of 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SVVNDGBQMCSGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-4-10-21-14-7-5-13(6-8-14)15-12(2)18-17-19(16(15)20)9-11-22-17/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 314.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxyphenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91455885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).