4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine

C11H16ClN3S — CID 83184152

IUPAC4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine
SMILESCc1nc(N2CCSCC2C)ncc1CCl
InChIInChI=1S/C11H16ClN3S/c1-8-7-16-4-3-15(8)11-13-6-10(5-12)9(2)14-11/h6,8H,3-5,7H2,1-2H3
InChIKeyHFKFERNQCKMCQI-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.47
Rot. Bonds2

About 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine

4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine (PubChem CID 83184152) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine.

Molecular Properties

Compound Name4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine
PubChem CID83184152
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine
SMILESCc1nc(N2CCSCC2C)ncc1CCl
InChIInChI=1S/C11H16ClN3S/c1-8-7-16-4-3-15(8)11-13-6-10(5-12)9(2)14-11/h6,8H,3-5,7H2,1-2H3
InChIKeyHFKFERNQCKMCQI-UHFFFAOYSA-N
XLogP2.47
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-2-(2,4-dimethylpiperidin-1-yl)-4-methylpyrimidine
CID 83184496
5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 83184569
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 83184745
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 83183891
4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]morpholine
CID 83184651
5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine
CID 83183802
N-[[4-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 83186348
5-(chloromethyl)-2-(3,3-dimethylazetidin-1-yl)-4-methylpyrimidine
CID 130920630
3-methyl-4-pyrazin-2-ylthiomorpholine
CID 131155886
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-N,N-dimethylpiperidin-3-amine
CID 83184413
5-(3-methylthiomorpholin-4-yl)pyrazin-2-amine
CID 80652917
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole
CID 83184652

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine?
The IUPAC name of 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine (CID 83184152) is 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine.
What is the SMILES notation for 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine?
The canonical SMILES for 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine is Cc1nc(N2CCSCC2C)ncc1CCl.
What is the InChIKey of 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine?
The InChIKey is HFKFERNQCKMCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c1-8-7-16-4-3-15(8)11-13-6-10(5-12)9(2)14-11/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine?
4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine has a molecular weight of 257.79 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3-methylthiomorpholine is sourced from PubChem (CID 83184152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).