(3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine

C12H18ClN3O3S — CID 155737424

IUPAC(3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine
SMILESCC[C@H]1COCCN1c1nc(Cl)cc(CS(C)(=O)=O)n1
InChIInChI=1S/C12H18ClN3O3S/c1-3-10-7-19-5-4-16(10)12-14-9(6-11(13)15-12)8-20(2,17)18/h6,10H,3-5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyAZUMLXTYMQQTMF-JTQLQIEISA-N
MW319.81 g/mol
LogP1.29
Rot. Bonds4

About (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine

(3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine (PubChem CID 155737424) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine.

Molecular Properties

Compound Name(3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine
PubChem CID155737424
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name(3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine
SMILESCC[C@H]1COCCN1c1nc(Cl)cc(CS(C)(=O)=O)n1
InChIInChI=1S/C12H18ClN3O3S/c1-3-10-7-19-5-4-16(10)12-14-9(6-11(13)15-12)8-20(2,17)18/h6,10H,3-5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyAZUMLXTYMQQTMF-JTQLQIEISA-N
XLogP1.29
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine?
The IUPAC name of (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine (CID 155737424) is (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine.
What is the SMILES notation for (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine?
The canonical SMILES for (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine is CC[C@H]1COCCN1c1nc(Cl)cc(CS(C)(=O)=O)n1.
What is the InChIKey of (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine?
The InChIKey is AZUMLXTYMQQTMF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-3-10-7-19-5-4-16(10)12-14-9(6-11(13)15-12)8-20(2,17)18/h6,10H,3-5,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine?
(3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine has a molecular weight of 319.81 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-chloro-6-(methylsulfonylmethyl)pyrimidin-2-yl]-3-ethylmorpholine is sourced from PubChem (CID 155737424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).