4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine

C11H16BrN3S — CID 107085245

IUPAC4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(c2ncc(CBr)cn2)C1C
InChIInChI=1S/C11H16BrN3S/c1-8-9(2)16-4-3-15(8)11-13-6-10(5-12)7-14-11/h6-9H,3-5H2,1-2H3
InChIKeyLWIXXSSVJQCIJI-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.70
Rot. Bonds2

About 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine

4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine (PubChem CID 107085245) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine
PubChem CID107085245
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(c2ncc(CBr)cn2)C1C
InChIInChI=1S/C11H16BrN3S/c1-8-9(2)16-4-3-15(8)11-13-6-10(5-12)7-14-11/h6-9H,3-5H2,1-2H3
InChIKeyLWIXXSSVJQCIJI-UHFFFAOYSA-N
XLogP2.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine?
The IUPAC name of 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine (CID 107085245) is 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine is CC1SCCN(c2ncc(CBr)cn2)C1C.
What is the InChIKey of 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine?
The InChIKey is LWIXXSSVJQCIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-8-9(2)16-4-3-15(8)11-13-6-10(5-12)7-14-11/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine?
4-[5-(bromomethyl)pyrimidin-2-yl]-2,3-dimethylthiomorpholine has a molecular weight of 302.24 g/mol, XLogP of 2.70, 2 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]-2,3-dimethylthiomorpholine is sourced from PubChem (CID 107085245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).