3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine

C12H18ClN3S — CID 106445947

IUPAC3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine
SMILESCc1nc(C2CSCCN2C)ncc1C(C)Cl
InChIInChI=1S/C12H18ClN3S/c1-8(13)10-6-14-12(15-9(10)2)11-7-17-5-4-16(11)3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyVGTHIBQDSQYPEA-UHFFFAOYSA-N
MW271.82 g/mol
LogP2.80
Rot. Bonds2

About 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine

3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine (PubChem CID 106445947) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine.

Molecular Properties

Compound Name3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine
PubChem CID106445947
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine
SMILESCc1nc(C2CSCCN2C)ncc1C(C)Cl
InChIInChI=1S/C12H18ClN3S/c1-8(13)10-6-14-12(15-9(10)2)11-7-17-5-4-16(11)3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyVGTHIBQDSQYPEA-UHFFFAOYSA-N
XLogP2.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 52.80
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-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine?
The IUPAC name of 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine (CID 106445947) is 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine.
What is the SMILES notation for 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine?
The canonical SMILES for 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine is Cc1nc(C2CSCCN2C)ncc1C(C)Cl.
What is the InChIKey of 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine?
The InChIKey is VGTHIBQDSQYPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-8(13)10-6-14-12(15-9(10)2)11-7-17-5-4-16(11)3/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine?
3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine has a molecular weight of 271.82 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine is sourced from PubChem (CID 106445947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).