(3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine

C17H20ClN3O3S — CID 141203755

IUPAC(3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H20ClN3O3S/c1-12-10-24-7-6-21(12)16-9-15(11-25(2,22)23)19-17(20-16)13-4-3-5-14(18)8-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3/t12-/m0/s1
InChIKeyRIWWVWVXGUENJF-LBPRGKRZSA-N
MW381.89 g/mol
LogP2.57
Rot. Bonds4

About (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 141203755) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID141203755
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name(3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H20ClN3O3S/c1-12-10-24-7-6-21(12)16-9-15(11-25(2,22)23)19-17(20-16)13-4-3-5-14(18)8-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3/t12-/m0/s1
InChIKeyRIWWVWVXGUENJF-LBPRGKRZSA-N
XLogP2.57
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (CID 141203755) is (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is RIWWVWVXGUENJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-12-10-24-7-6-21(12)16-9-15(11-25(2,22)23)19-17(20-16)13-4-3-5-14(18)8-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 381.89 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 141203755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).