1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

N-phenylureas

Organic compounds

Benzenoids

Benzene and substituted derivatives

N-phenylureas

Calculated Property

kind Value Source
logP 1.78 ALOGPS
logS -3.7 ALOGPS
Water Solubility 6.12e-02 g/l ALOGPS
logP 1.81 ChemAxon
IUPAC Name 3-(5-chloro-2,4-dimethoxyphenyl)-1-(5-cyanopyrazin-2-yl)urea ChemAxon
Traditional IUPAC Name 3-(5-chloro-2,4-dimethoxyphenyl)-1-(5-cyanopyrazin-2-yl)urea ChemAxon
Molecular Weight 333.73 ChemAxon
Monoisotopic Weight 333.062866982 ChemAxon
SMILES COC1=CC(OC)=C(NC(=O)NC2=NC=C(N=C2)C#N)C=C1Cl ChemAxon
Molecular Formula C14H12ClN5O3 ChemAxon
InChI InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21) ChemAxon
InChIKey InChIKey=URQYPXQXSVUVRG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 109.16 ChemAxon
Refractivity 85.13 ChemAxon
Polarizability 31.85 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.44 ChemAxon
pKa (strongest basic) -3.8 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Serine/threonine-protein kinase Chk1 : in Human