6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one

C17H17BrFN3OS — CID 68897086

IUPAC6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
SMILESCc1nsc2nc(C(Br)C(C)C)n(Cc3cccc(F)c3)c(=O)c12
InChIInChI=1S/C17H17BrFN3OS/c1-9(2)14(18)15-20-16-13(10(3)21-24-16)17(23)22(15)8-11-5-4-6-12(19)7-11/h4-7,9,14H,8H2,1-3H3
InChIKeyKPOVAIFJAVMIOE-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.44
Rot. Bonds4

About 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one

6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one (PubChem CID 68897086) has the molecular formula C17H17BrFN3OS and a molecular weight of 410.31 g/mol. Its IUPAC name is 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
PubChem CID68897086
Molecular FormulaC17H17BrFN3OS
Molecular Weight410.31 g/mol
Exact Mass409.03
IUPAC Name6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
SMILESCc1nsc2nc(C(Br)C(C)C)n(Cc3cccc(F)c3)c(=O)c12
InChIInChI=1S/C17H17BrFN3OS/c1-9(2)14(18)15-20-16-13(10(3)21-24-16)17(23)22(15)8-11-5-4-6-12(19)7-11/h4-7,9,14H,8H2,1-3H3
InChIKeyKPOVAIFJAVMIOE-UHFFFAOYSA-N
XLogP4.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-N-[(1R)-1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
CID 68823248
N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide
CID 68823354
N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide
CID 141236000
tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate
CID 68900170
N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide
CID 68821455
tert-butyl N-[3-[[1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 68820616
3-[(3-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
CID 53191837
N,N-diethyl-3-[(3-fluorophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53096992
1-[(3-fluorophenyl)methyl]-7-methylindole-2-carboxylic acid
CID 83968451
3-[(3-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 115646822
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
6-chloro-2-(1-chloroethyl)-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115470870

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one (CID 68897086) is 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one is Cc1nsc2nc(C(Br)C(C)C)n(Cc3cccc(F)c3)c(=O)c12.
What is the InChIKey of 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KPOVAIFJAVMIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3OS/c1-9(2)14(18)15-20-16-13(10(3)21-24-16)17(23)22(15)8-11-5-4-6-12(19)7-11/h4-7,9,14H,8H2,1-3H3.
What are the key properties of 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one has a molecular weight of 410.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2-methylpropyl)-5-[(3-fluorophenyl)methyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 68897086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).