4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine

C11H16ClN3O3S — CID 87396228

IUPAC4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1nc(Cl)ncc1CS(C)(=O)=O
InChIInChI=1S/C11H16ClN3O3S/c1-8-6-18-4-3-15(8)10-9(7-19(2,16)17)5-13-11(12)14-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyOCTVKFWQLKYYBJ-UHFFFAOYSA-N
MW305.79 g/mol
LogP0.90
Rot. Bonds3

About 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine

4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 87396228) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID87396228
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Name4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1nc(Cl)ncc1CS(C)(=O)=O
InChIInChI=1S/C11H16ClN3O3S/c1-8-6-18-4-3-15(8)10-9(7-19(2,16)17)5-13-11(12)14-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyOCTVKFWQLKYYBJ-UHFFFAOYSA-N
XLogP0.90
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (CID 87396228) is 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is CC1COCCN1c1nc(Cl)ncc1CS(C)(=O)=O.
What is the InChIKey of 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is OCTVKFWQLKYYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-8-6-18-4-3-15(8)10-9(7-19(2,16)17)5-13-11(12)14-10/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 305.79 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 87396228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).