4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline

C23H23F3N4O3S — CID 59379993

IUPAC4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C23H23F3N4O3S/c1-15-13-33-11-10-30(15)21-12-18(28-22(29-21)16-6-8-17(27)9-7-16)14-34(31,32)20-5-3-2-4-19(20)23(24,25)26/h2-9,12,15H,10-11,13-14,27H2,1H3/t15-/m0/s1
InChIKeyICWHOLUGYKOYNG-HNNXBMFYSA-N
MW492.52 g/mol
LogP3.94
Rot. Bonds5

About 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline

4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline (PubChem CID 59379993) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
PubChem CID59379993
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C23H23F3N4O3S/c1-15-13-33-11-10-30(15)21-12-18(28-22(29-21)16-6-8-17(27)9-7-16)14-34(31,32)20-5-3-2-4-19(20)23(24,25)26/h2-9,12,15H,10-11,13-14,27H2,1H3/t15-/m0/s1
InChIKeyICWHOLUGYKOYNG-HNNXBMFYSA-N
XLogP3.94
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
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
(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 141203775
2-[[2-(4-aminophenyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]ethanol;dichloropalladium;bis(triphenylphosphane)
CID 173103574
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733
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-[2-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380094
phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 24802840

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline (CID 59379993) is 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline?
The InChIKey is ICWHOLUGYKOYNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-15-13-33-11-10-30(15)21-12-18(28-22(29-21)16-6-8-17(27)9-7-16)14-34(31,32)20-5-3-2-4-19(20)23(24,25)26/h2-9,12,15H,10-11,13-14,27H2,1H3/t15-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline?
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline has a molecular weight of 492.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline is sourced from PubChem (CID 59379993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).