(2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine

C18H22ClN3OS — CID 984722

IUPAC(2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESCCSc1cc(N2C[C@H](C)O[C@@H](C)C2)nc(-c2ccccc2Cl)n1
InChIInChI=1S/C18H22ClN3OS/c1-4-24-17-9-16(22-10-12(2)23-13(3)11-22)20-18(21-17)14-7-5-6-8-15(14)19/h5-9,12-13H,4,10-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyRWIWHLCQBPJWNF-STQMWFEESA-N
MW363.91 g/mol
LogP4.52
Rot. Bonds4

About (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine

(2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 984722) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine
PubChem CID984722
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name(2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESCCSc1cc(N2C[C@H](C)O[C@@H](C)C2)nc(-c2ccccc2Cl)n1
InChIInChI=1S/C18H22ClN3OS/c1-4-24-17-9-16(22-10-12(2)23-13(3)11-22)20-18(21-17)14-7-5-6-8-15(14)19/h5-9,12-13H,4,10-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyRWIWHLCQBPJWNF-STQMWFEESA-N
XLogP4.52
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine (CID 984722) is (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine is CCSc1cc(N2C[C@H](C)O[C@@H](C)C2)nc(-c2ccccc2Cl)n1.
What is the InChIKey of (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is RWIWHLCQBPJWNF-STQMWFEESA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-4-24-17-9-16(22-10-12(2)23-13(3)11-22)20-18(21-17)14-7-5-6-8-15(14)19/h5-9,12-13H,4,10-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine?
(2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 363.91 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[2-(2-chlorophenyl)-6-ethylsulfanylpyrimidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 984722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).