4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C22H21F3N4O4S — CID 58626073

IUPAC4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(N3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H21F3N4O4S/c1-34(30,31)18-4-2-3-15(13-18)19-14-20(29-9-11-32-12-10-29)28-21(27-19)26-16-5-7-17(8-6-16)33-22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,28)
InChIKeyKGXIYOKLASWSMO-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.03
Rot. Bonds6

About 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 58626073) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID58626073
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(N3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H21F3N4O4S/c1-34(30,31)18-4-2-3-15(13-18)19-14-20(29-9-11-32-12-10-29)28-21(27-19)26-16-5-7-17(8-6-16)33-22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,28)
InChIKeyKGXIYOKLASWSMO-UHFFFAOYSA-N
XLogP4.03
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 58626073) is 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CS(=O)(=O)c1cccc(-c2cc(N3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is KGXIYOKLASWSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-34(30,31)18-4-2-3-15(13-18)19-14-20(29-9-11-32-12-10-29)28-21(27-19)26-16-5-7-17(8-6-16)33-22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,28).
What are the key properties of 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 494.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58626073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).