(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine

C21H22N4O3S — CID 141203775

IUPAC(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccn2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3S/c1-16-14-28-12-11-25(16)19-13-18(15-29(26,27)20-9-5-6-10-22-20)23-21(24-19)17-7-3-2-4-8-17/h2-10,13,16H,11-12,14-15H2,1H3/t16-/m0/s1
InChIKeyNIIWLRFBNFHIDY-INIZCTEOSA-N
MW410.50 g/mol
LogP2.74
Rot. Bonds5

About (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine

(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine (PubChem CID 141203775) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
PubChem CID141203775
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccn2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3S/c1-16-14-28-12-11-25(16)19-13-18(15-29(26,27)20-9-5-6-10-22-20)23-21(24-19)17-7-3-2-4-8-17/h2-10,13,16H,11-12,14-15H2,1H3/t16-/m0/s1
InChIKeyNIIWLRFBNFHIDY-INIZCTEOSA-N
XLogP2.74
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
CID 59379985
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934
(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 70843177
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427777
2-[[2-(4-aminophenyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]ethanol;dichloropalladium;bis(triphenylphosphane)
CID 173103574

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine (CID 141203775) is (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccn2)nc(-c2ccccc2)n1.
What is the InChIKey of (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine?
The InChIKey is NIIWLRFBNFHIDY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-16-14-28-12-11-25(16)19-13-18(15-29(26,27)20-9-5-6-10-22-20)23-21(24-19)17-7-3-2-4-8-17/h2-10,13,16H,11-12,14-15H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine?
(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine has a molecular weight of 410.50 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 141203775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).