4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine

C13H19BrN2S — CID 65010655

IUPAC4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
SMILESBrCC1(CSc2ccncn2)CCCCCC1
InChIInChI=1S/C13H19BrN2S/c14-9-13(6-3-1-2-4-7-13)10-17-12-5-8-15-11-16-12/h5,8,11H,1-4,6-7,9-10H2
InChIKeyDDUIUYDMAQEACR-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.30
Rot. Bonds4

About 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine

4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine (PubChem CID 65010655) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
PubChem CID65010655
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
SMILESBrCC1(CSc2ccncn2)CCCCCC1
InChIInChI=1S/C13H19BrN2S/c14-9-13(6-3-1-2-4-7-13)10-17-12-5-8-15-11-16-12/h5,8,11H,1-4,6-7,9-10H2
InChIKeyDDUIUYDMAQEACR-UHFFFAOYSA-N
XLogP4.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine (CID 65010655) is 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine is BrCC1(CSc2ccncn2)CCCCCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine?
The InChIKey is DDUIUYDMAQEACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c14-9-13(6-3-1-2-4-7-13)10-17-12-5-8-15-11-16-12/h5,8,11H,1-4,6-7,9-10H2.
What are the key properties of 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine?
4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine has a molecular weight of 315.28 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 65010655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).