4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline

C22H30F2N4O4S — CID 68843287

IUPAC4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
SMILESCCC(c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(N)cc2)n1)S(=O)(=O)CCCOC(F)F
InChIInChI=1S/C22H30F2N4O4S/c1-3-19(33(29,30)12-4-10-32-22(23)24)18-13-20(28-9-11-31-14-15(28)2)27-21(26-18)16-5-7-17(25)8-6-16/h5-8,13,15,19,22H,3-4,9-12,14,25H2,1-2H3/t15-,19?/m0/s1
InChIKeyOMYDVEHWUFFLMA-FUKCDUGKSA-N
MW484.57 g/mol
LogP3.45
Rot. Bonds10

About 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline

4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline (PubChem CID 68843287) has the molecular formula C22H30F2N4O4S and a molecular weight of 484.57 g/mol. Its IUPAC name is 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
PubChem CID68843287
Molecular FormulaC22H30F2N4O4S
Molecular Weight484.57 g/mol
Exact Mass484.20
IUPAC Name4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
SMILESCCC(c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(N)cc2)n1)S(=O)(=O)CCCOC(F)F
InChIInChI=1S/C22H30F2N4O4S/c1-3-19(33(29,30)12-4-10-32-22(23)24)18-13-20(28-9-11-31-14-15(28)2)27-21(26-18)16-5-7-17(25)8-6-16/h5-8,13,15,19,22H,3-4,9-12,14,25H2,1-2H3/t15-,19?/m0/s1
InChIKeyOMYDVEHWUFFLMA-FUKCDUGKSA-N
XLogP3.45
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
CID 59379985
1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea
CID 89213595
3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol
CID 143741921
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
CID 68761442
2-[[2-(4-aminophenyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]ethanol;dichloropalladium;bis(triphenylphosphane)
CID 173103574
4-[4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
CID 67506451
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733
(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 141203775
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
CID 68861776

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline (CID 68843287) is 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline is CCC(c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(N)cc2)n1)S(=O)(=O)CCCOC(F)F.
What is the InChIKey of 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline?
The InChIKey is OMYDVEHWUFFLMA-FUKCDUGKSA-N. The full InChI is InChI=1S/C22H30F2N4O4S/c1-3-19(33(29,30)12-4-10-32-22(23)24)18-13-20(28-9-11-31-14-15(28)2)27-21(26-18)16-5-7-17(25)8-6-16/h5-8,13,15,19,22H,3-4,9-12,14,25H2,1-2H3/t15-,19?/m0/s1.
What are the key properties of 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline?
4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline has a molecular weight of 484.57 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline is sourced from PubChem (CID 68843287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).