4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine

C18H23N3O4S — CID 70692128

IUPAC4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
SMILESCOCc1cccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C18H23N3O4S/c1-24-12-14-4-3-5-15(10-14)18-19-16(13-26(2,22)23)11-17(20-18)21-6-8-25-9-7-21/h3-5,10-11H,6-9,12-13H2,1-2H3
InChIKeyXZABOXATXRNWCX-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.67
Rot. Bonds6

About 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine

4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine (PubChem CID 70692128) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
PubChem CID70692128
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
SMILESCOCc1cccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C18H23N3O4S/c1-24-12-14-4-3-5-15(10-14)18-19-16(13-26(2,22)23)11-17(20-18)21-6-8-25-9-7-21/h3-5,10-11H,6-9,12-13H2,1-2H3
InChIKeyXZABOXATXRNWCX-UHFFFAOYSA-N
XLogP1.67
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine (CID 70692128) is 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine is COCc1cccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The InChIKey is XZABOXATXRNWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-24-12-14-4-3-5-15(10-14)18-19-16(13-26(2,22)23)11-17(20-18)21-6-8-25-9-7-21/h3-5,10-11H,6-9,12-13H2,1-2H3.
What are the key properties of 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine?
4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine has a molecular weight of 377.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methoxymethyl)phenyl]-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 70692128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).