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

C15H19BrN2O2S — CID 65006630

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(CBr)CCOCC3)c(=O)c2c1C
InChIInChI=1S/C15H19BrN2O2S/c1-10-11(2)21-13-12(10)14(19)18(9-17-13)8-15(7-16)3-5-20-6-4-15/h9H,3-8H2,1-2H3
InChIKeyJUEXNISYMARAJS-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.27
Rot. Bonds3

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

3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 65006630) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID65006630
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(CBr)CCOCC3)c(=O)c2c1C
InChIInChI=1S/C15H19BrN2O2S/c1-10-11(2)21-13-12(10)14(19)18(9-17-13)8-15(7-16)3-5-20-6-4-15/h9H,3-8H2,1-2H3
InChIKeyJUEXNISYMARAJS-UHFFFAOYSA-N
XLogP3.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 65006630) is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC3(CBr)CCOCC3)c(=O)c2c1C.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is JUEXNISYMARAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-10-11(2)21-13-12(10)14(19)18(9-17-13)8-15(7-16)3-5-20-6-4-15/h9H,3-8H2,1-2H3.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 371.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 65006630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).