Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.


Organic compounds

Organoheterocyclic compounds


Pyrimidines and pyrimidine derivatives

Calculated Property

kind Value Source
logP 2.26 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.51e-02 g/l ALOGPS
logP 2.82 ChemAxon
IUPAC Name (3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine ChemAxon
Traditional IUPAC Name (3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine ChemAxon
Molecular Weight 448.461 ChemAxon
Monoisotopic Weight 448.118081177 ChemAxon
SMILES [H][C@]1(N)CN(C[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=CC(=NC=N1)C1=CC(=CC=C1)S(C)(=O)=O ChemAxon
Molecular Formula C21H19F3N4O2S ChemAxon
InChI InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1 ChemAxon
Polar Surface Area (PSA) 89.18 ChemAxon
Refractivity 111.91 ChemAxon
Polarizability 43.04 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 19.69 ChemAxon
pKa (strongest basic) 9.44 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Dipeptidyl peptidase 4 : in Human