1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-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 2.16 ALOGPS
logS -4.4 ALOGPS
Water Solubility 1.66e-02 g/l ALOGPS
logP 2.4 ChemAxon
IUPAC Name 1-(5-chloro-2-methoxyphenyl)-3-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea ChemAxon
Traditional IUPAC Name 1-(5-chloro-2-methoxyphenyl)-3-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea ChemAxon
Molecular Weight 379.841 ChemAxon
Monoisotopic Weight 379.141117302 ChemAxon
SMILES [H][C@](C)(CN(C)C)OC1=CN=CC(NC(=O)NC2=C(OC)C=CC(Cl)=C2)=N1 ChemAxon
Molecular Formula C17H22ClN5O3 ChemAxon
InChI InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1 ChemAxon
InChIKey InChIKey=GIAYFZLMPSVQDV-NSHDSACASA-N ChemAxon
Polar Surface Area (PSA) 88.61 ChemAxon
Refractivity 102.54 ChemAxon
Polarizability 39.01 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.31 ChemAxon
pKa (strongest basic) 8.77 ChemAxon
Physiological Charge 1 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