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

C18H23N3O4S — CID 141203778

IUPAC(3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCOc1cccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)c1
InChIInChI=1S/C18H23N3O4S/c1-13-11-25-8-7-21(13)17-10-15(12-26(3,22)23)19-18(20-17)14-5-4-6-16(9-14)24-2/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyAVZVQGOXPQAVBB-ZDUSSCGKSA-N
MW377.47 g/mol
LogP1.92
Rot. Bonds5

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

(3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 141203778) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID141203778
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCOc1cccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)c1
InChIInChI=1S/C18H23N3O4S/c1-13-11-25-8-7-21(13)17-10-15(12-26(3,22)23)19-18(20-17)14-5-4-6-16(9-14)24-2/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyAVZVQGOXPQAVBB-ZDUSSCGKSA-N
XLogP1.92
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (CID 141203778) is (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is COc1cccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)c1.
What is the InChIKey of (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is AVZVQGOXPQAVBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13-11-25-8-7-21(13)17-10-15(12-26(3,22)23)19-18(20-17)14-5-4-6-16(9-14)24-2/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 377.47 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(3-methoxyphenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 141203778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).