chempirical

N-(5-Chloro-2,4-dimethoxyphenyl)-N′-(5-methyl-3-isoxazolyl)urea

C13H14ClN3O4CAS 501925-31-1311.72 g/mol

Open in Covalent MOL file
OONHONOHNCl
Aryl halideEther

Properties

Molecular formula
C13H14ClN3O4
Molar mass
311.72 g/mol
Exact mass
311.0673 Da
logP
2.73Crippen estimate
Polar surface area
92.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
501925-31-1
SMILES
COc1cc(OC)c(N=C(O)N=c2cc(C)o[nH]2)cc1Cl
InChIKey
CEIIEALEIHQDBX-UHFFFAOYSA-N
InChI
InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)

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Names and synonyms

5 names
  • Urea, N-(5-chloro-2,4-dimethoxyphenyl)-N′-(5-methyl-3-isoxazolyl)-
  • NSC 216666
  • PNU 120596
  • 1-(5-Chloro-2,4-dimethoxy-phenyl)-3-(5-methyl-isoxazol-3-yl)-urea
  • 1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea

Work with N-(5-Chloro-2,4-dimethoxyphenyl)-N′-(5-methyl-3-isoxazolyl)urea

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tivozanib475108-18-056 % similar N-(5-Chloro-2,4-dimethoxyphenyl)-3-hydroxy-2-naphthalenecarboxamide92-72-840 % similar N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamide4433-79-838 % similar N-(4-Chloro-2,5-dimethoxyphenyl)-3-hydroxy-2-naphthalenecarboxamide4273-92-136 % similar 1,4-Dichloro-2,5-dimethoxybenzene2675-77-636 % similar 2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide846023-24-334 % similar 5-Chloro-2,4-dimethoxyaniline97-50-734 % similar Pigment yellow 835567-15-734 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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