3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine

C10H14ClN3S — CID 106445944

IUPAC3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine
SMILESCN1CCSCC1c1nccc(CCl)n1
InChIInChI=1S/C10H14ClN3S/c1-14-4-5-15-7-9(14)10-12-3-2-8(6-11)13-10/h2-3,9H,4-7H2,1H3
InChIKeyHTCIMYDCCJZZMS-UHFFFAOYSA-N
MW243.76 g/mol
LogP1.94
Rot. Bonds2

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

3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine (PubChem CID 106445944) has the molecular formula C10H14ClN3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine.

Molecular Properties

Compound Name3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine
PubChem CID106445944
Molecular FormulaC10H14ClN3S
Molecular Weight243.76 g/mol
Exact Mass243.06
IUPAC Name3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine
SMILESCN1CCSCC1c1nccc(CCl)n1
InChIInChI=1S/C10H14ClN3S/c1-14-4-5-15-7-9(14)10-12-3-2-8(6-11)13-10/h2-3,9H,4-7H2,1H3
InChIKeyHTCIMYDCCJZZMS-UHFFFAOYSA-N
XLogP1.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 51.94
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-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine?
The IUPAC name of 3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine (CID 106445944) is 3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine.
What is the SMILES notation for 3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine?
The canonical SMILES for 3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine is CN1CCSCC1c1nccc(CCl)n1.
What is the InChIKey of 3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine?
The InChIKey is HTCIMYDCCJZZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S/c1-14-4-5-15-7-9(14)10-12-3-2-8(6-11)13-10/h2-3,9H,4-7H2,1H3.
What are the key properties of 3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine?
3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine has a molecular weight of 243.76 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)pyrimidin-2-yl]-4-methylthiomorpholine is sourced from PubChem (CID 106445944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).