4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline

C21H23N5O3S — CID 59379985

IUPAC4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccn2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C21H23N5O3S/c1-15-13-29-11-10-26(15)19-12-18(14-30(27,28)20-4-2-3-9-23-20)24-21(25-19)16-5-7-17(22)8-6-16/h2-9,12,15H,10-11,13-14,22H2,1H3/t15-/m0/s1
InChIKeyQKAPFFKKZOKNJU-HNNXBMFYSA-N
MW425.51 g/mol
LogP2.32
Rot. Bonds5

About 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline

4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline (PubChem CID 59379985) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
PubChem CID59379985
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccn2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C21H23N5O3S/c1-15-13-29-11-10-26(15)19-12-18(14-30(27,28)20-4-2-3-9-23-20)24-21(25-19)16-5-7-17(22)8-6-16/h2-9,12,15H,10-11,13-14,22H2,1H3/t15-/m0/s1
InChIKeyQKAPFFKKZOKNJU-HNNXBMFYSA-N
XLogP2.32
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 141203775
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
2-[[2-(4-aminophenyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]ethanol;dichloropalladium;bis(triphenylphosphane)
CID 173103574
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733
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
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indol-3-amine
CID 70273310
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline (CID 59379985) is 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccn2)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline?
The InChIKey is QKAPFFKKZOKNJU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-15-13-29-11-10-26(15)19-12-18(14-30(27,28)20-4-2-3-9-23-20)24-21(25-19)16-5-7-17(22)8-6-16/h2-9,12,15H,10-11,13-14,22H2,1H3/t15-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline?
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline has a molecular weight of 425.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 59379985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).