3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C13H15BrN2OS — CID 65008255

IUPAC3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(CBr)CC3)c(=O)c2c1C
InChIInChI=1S/C13H15BrN2OS/c1-8-9(2)18-11-10(8)12(17)16(7-15-11)6-13(5-14)3-4-13/h7H,3-6H2,1-2H3
InChIKeyIOWWBNTYTSGUSY-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.25
Rot. Bonds3

About 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 65008255) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID65008255
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(CBr)CC3)c(=O)c2c1C
InChIInChI=1S/C13H15BrN2OS/c1-8-9(2)18-11-10(8)12(17)16(7-15-11)6-13(5-14)3-4-13/h7H,3-6H2,1-2H3
InChIKeyIOWWBNTYTSGUSY-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 65006630
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
3-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245056
3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598177
3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598138
3-[3-(dimethylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245042
3-[(2R)-2,3-dihydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7232415
5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one
CID 103073948
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 120806781
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591
3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46955002

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 65008255) is 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC3(CBr)CC3)c(=O)c2c1C.
What is the InChIKey of 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IOWWBNTYTSGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-8-9(2)18-11-10(8)12(17)16(7-15-11)6-13(5-14)3-4-13/h7H,3-6H2,1-2H3.
What are the key properties of 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 327.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclopropyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 65008255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).