4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine

C11H16BrN3S — CID 107085267

IUPAC4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine
SMILESCCC1CN(c2ncc(CBr)cn2)CCS1
InChIInChI=1S/C11H16BrN3S/c1-2-10-8-15(3-4-16-10)11-13-6-9(5-12)7-14-11/h6-7,10H,2-5,8H2,1H3
InChIKeyJSJMBQDHBUPIFS-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.70
Rot. Bonds3

About 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine

4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine (PubChem CID 107085267) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine.

Molecular Properties

Compound Name4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine
PubChem CID107085267
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine
SMILESCCC1CN(c2ncc(CBr)cn2)CCS1
InChIInChI=1S/C11H16BrN3S/c1-2-10-8-15(3-4-16-10)11-13-6-9(5-12)7-14-11/h6-7,10H,2-5,8H2,1H3
InChIKeyJSJMBQDHBUPIFS-UHFFFAOYSA-N
XLogP2.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine with MolForge

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

Launch Full Analysis

Related Compounds

2-ethyl-4-(5-methylpyrimidin-2-yl)thiomorpholine
CID 133403626
5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine
CID 107085225
4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine
CID 107085245
4-[4-(2-ethylthiomorpholin-4-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 110189391
(1R)-1-[6-(2-ethylthiomorpholin-4-yl)-3-pyridinyl]ethanol
CID 104874708
(1S)-1-[6-(2-ethylthiomorpholin-4-yl)-3-pyridinyl]ethanol
CID 104874690
5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 107083003
4-[5-(bromomethyl)pyrimidin-2-yl]-2,2,6-trimethylmorpholine
CID 107082424
2-[4-[5-(bromomethyl)pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 107082908
4-(2-ethylthiomorpholin-4-yl)-N,6-dimethylthieno[2,3-d]pyrimidin-2-amine
CID 103330530
(2S)-2-ethyl-4-(2-ethylsulfonylphenyl)thiomorpholine
CID 100664431
4-cyclopropyl-5-(2-ethylthiomorpholin-4-yl)-1,2-thiazol-3-amine
CID 103365547

Frequently Asked Questions

What is the IUPAC name of 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine?
The IUPAC name of 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine (CID 107085267) is 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine.
What is the SMILES notation for 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine?
The canonical SMILES for 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine is CCC1CN(c2ncc(CBr)cn2)CCS1.
What is the InChIKey of 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine?
The InChIKey is JSJMBQDHBUPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-2-10-8-15(3-4-16-10)11-13-6-9(5-12)7-14-11/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine?
4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine has a molecular weight of 302.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine is sourced from PubChem (CID 107085267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).