3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol

C19H25N3O4S — CID 155545182

IUPAC3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cccc(O)c2)n1
InChIInChI=1S/C19H25N3O4S/c1-13-12-26-9-8-22(13)17-11-16(19(2,3)27(4,24)25)20-18(21-17)14-6-5-7-15(23)10-14/h5-7,10-11,13,23H,8-9,12H2,1-4H3/t13-/m0/s1
InChIKeyPLXSUCQVTUOPKE-ZDUSSCGKSA-N
MW391.49 g/mol
LogP2.35
Rot. Bonds4

About 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol

3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol (PubChem CID 155545182) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol
PubChem CID155545182
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cccc(O)c2)n1
InChIInChI=1S/C19H25N3O4S/c1-13-12-26-9-8-22(13)17-11-16(19(2,3)27(4,24)25)20-18(21-17)14-6-5-7-15(23)10-14/h5-7,10-11,13,23H,8-9,12H2,1-4H3/t13-/m0/s1
InChIKeyPLXSUCQVTUOPKE-ZDUSSCGKSA-N
XLogP2.35
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[4-(Methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]phenyl]methanol
CID 58137137
3-(6-(4-Hydroxycyclohexylamino)-2-morpholinopyrimidin-4-yl)phenol
CID 50908575
3-(2,6-Dimorpholinopyrimidin-4-yl)phenol
CID 50908576
4-(4-Acetylpiperazin-1-yl)-6-(3-hydroxyphenyl)-2-morpholinopyrimidine
CID 52943884
3-(4-Morpholino-6-(pyridin-4-yl)pyrimidin-2-yl)phenol
CID 53318252
2-(4-Methyl-6-morpholin-4-yl-pyrimidin-2-yl)-phenol
CID 747898
3-(4-Morpholino-6-(pyridin-3-yl)pyrimidin-2-yl)phenol
CID 53316967
3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol
CID 155511706
3-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol
CID 155516260
3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol
CID 155568479
3-(6-(Methylamino)-2-morpholinopyrimidin-4-yl)phenol
CID 52941331
3-(2-Morpholino-6-(phenylamino)pyrimidin-4-yl)phenol
CID 52942609

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol (CID 155545182) is 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol is C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol?
The InChIKey is PLXSUCQVTUOPKE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-12-26-9-8-22(13)17-11-16(19(2,3)27(4,24)25)20-18(21-17)14-6-5-7-15(23)10-14/h5-7,10-11,13,23H,8-9,12H2,1-4H3/t13-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol?
3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol has a molecular weight of 391.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 155545182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).