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

C12H13BrN2OS — CID 102685324

IUPAC3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC3(CBr)CC3)cnc12
InChIInChI=1S/C12H13BrN2OS/c1-8-4-17-10-9(8)14-7-15(11(10)16)6-12(5-13)2-3-12/h4,7H,2-3,5-6H2,1H3
InChIKeyRVMSOUDGMVKIBP-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.94
Rot. Bonds3

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

3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 102685324) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID102685324
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC3(CBr)CC3)cnc12
InChIInChI=1S/C12H13BrN2OS/c1-8-4-17-10-9(8)14-7-15(11(10)16)6-12(5-13)2-3-12/h4,7H,2-3,5-6H2,1H3
InChIKeyRVMSOUDGMVKIBP-UHFFFAOYSA-N
XLogP2.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one (CID 102685324) is 3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(CC3(CBr)CC3)cnc12.
What is the InChIKey of 3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is RVMSOUDGMVKIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-8-4-17-10-9(8)14-7-15(11(10)16)6-12(5-13)2-3-12/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
3-[[1-(bromomethyl)cyclopropyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 313.22 g/mol, XLogP of 2.94, 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]-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).