1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

C17H12Cl3FN4O2 — CID 2743061

IUPAC1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(F)cccc1Cl
InChIInChI=1S/C17H12Cl3FN4O2/c1-8-14(16(25-27-8)13-9(18)4-2-5-10(13)19)22-17(26)24-23-15-11(20)6-3-7-12(15)21/h2-7,23H,1H3,(H2,22,24,26)
InChIKeyDMRUGHINYYFEOI-UHFFFAOYSA-N
MW429.67 g/mol
LogP5.90
Rot. Bonds4

About 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea (PubChem CID 2743061) has the molecular formula C17H12Cl3FN4O2 and a molecular weight of 429.67 g/mol. Its IUPAC name is 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
PubChem CID2743061
Molecular FormulaC17H12Cl3FN4O2
Molecular Weight429.67 g/mol
Exact Mass428.00
IUPAC Name1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(F)cccc1Cl
InChIInChI=1S/C17H12Cl3FN4O2/c1-8-14(16(25-27-8)13-9(18)4-2-5-10(13)19)22-17(26)24-23-15-11(20)6-3-7-12(15)21/h2-7,23H,1H3,(H2,22,24,26)
InChIKeyDMRUGHINYYFEOI-UHFFFAOYSA-N
XLogP5.90
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea
CID 2743036
3-(2,6-dichlorophenyl)-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-4-carboxamide
CID 5070431
N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide
CID 2805264
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
3-(2-chloro-6-fluorophenyl)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
[(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 2804481
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2-chloro-6-fluorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 5223953
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea
CID 40781130
1-cyclohexyl-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methylurea
CID 2743041

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The IUPAC name of 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea (CID 2743061) is 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea.
What is the SMILES notation for 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The canonical SMILES for 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The InChIKey is DMRUGHINYYFEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3FN4O2/c1-8-14(16(25-27-8)13-9(18)4-2-5-10(13)19)22-17(26)24-23-15-11(20)6-3-7-12(15)21/h2-7,23H,1H3,(H2,22,24,26).
What are the key properties of 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea has a molecular weight of 429.67 g/mol, XLogP of 5.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea is sourced from PubChem (CID 2743061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).