Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).

Pyrimidinecarboxylic acids and derivatives

Organic compounds

Organoheterocyclic compounds


Pyrimidines and pyrimidine derivatives

Calculated Property

kind Value Source
logP 1.57 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.72e-01 g/l ALOGPS
logP 0.95 ChemAxon
IUPAC Name 5-(2,3-difluoro-6-methoxybenzoyl)-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine ChemAxon
Traditional IUPAC Name 5-(2,3-difluoro-6-methoxybenzoyl)-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine ChemAxon
Molecular Weight 441.452 ChemAxon
Monoisotopic Weight 441.128231285 ChemAxon
SMILES COC1=C(C(=O)C2=CN=C(NC3CCN(CC3)S(C)(=O)=O)N=C2N)C(F)=C(F)C=C1 ChemAxon
Molecular Formula C18H21F2N5O4S ChemAxon
InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) ChemAxon
Polar Surface Area (PSA) 127.51 ChemAxon
Refractivity 108.67 ChemAxon
Polarizability 42.03 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 14.54 ChemAxon
pKa (strongest basic) 6 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cyclin-dependent kinase 2 : in Human