3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one

C13H15BrN2OS — CID 102685348

IUPAC3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC3(CBr)CCC3)cnc12
InChIInChI=1S/C13H15BrN2OS/c1-9-5-18-11-10(9)15-8-16(12(11)17)7-13(6-14)3-2-4-13/h5,8H,2-4,6-7H2,1H3
InChIKeyVEQYGMINPKZNFG-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.33
Rot. Bonds3

About 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one

3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 102685348) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID102685348
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC3(CBr)CCC3)cnc12
InChIInChI=1S/C13H15BrN2OS/c1-9-5-18-11-10(9)15-8-16(12(11)17)7-13(6-14)3-2-4-13/h5,8H,2-4,6-7H2,1H3
InChIKeyVEQYGMINPKZNFG-UHFFFAOYSA-N
XLogP3.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685324
7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 102685898
3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685349
7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
3-[(3,5-dimethylphenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685812
1-[[1-(bromomethyl)cyclopentyl]methyl]-4,5-dimethylimidazole
CID 65001330
7-methyl-3-(3-methylbut-3-enyl)thieno[3,2-d]pyrimidin-4-one
CID 102685683
3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685321
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685698
3-[(E)-3-chloroprop-2-enyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685617
3-heptyl-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685714
7-methyl-3-(3-methyl-2-oxobutyl)thieno[3,2-d]pyrimidin-4-one
CID 102685394

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one (CID 102685348) is 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(CC3(CBr)CCC3)cnc12.
What is the InChIKey of 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is VEQYGMINPKZNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-9-5-18-11-10(9)15-8-16(12(11)17)7-13(6-14)3-2-4-13/h5,8H,2-4,6-7H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 327.25 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclobutyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).