1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea

C17H14Cl2N6O4 — CID 20849710

IUPAC1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1N(C(N)=O)N(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H14Cl2N6O4/c1-9-16(15(22-29-9)14-11(18)4-3-5-12(14)19)24(17(20)26)23(2)13-7-6-10(8-21-13)25(27)28/h3-8H,1-2H3,(H2,20,26)
InChIKeyWHTCXHUCEBLLEA-UHFFFAOYSA-N
MW437.24 g/mol
LogP4.20
Rot. Bonds5

About 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea (PubChem CID 20849710) has the molecular formula C17H14Cl2N6O4 and a molecular weight of 437.24 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea
PubChem CID20849710
Molecular FormulaC17H14Cl2N6O4
Molecular Weight437.24 g/mol
Exact Mass436.05
IUPAC Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1N(C(N)=O)N(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H14Cl2N6O4/c1-9-16(15(22-29-9)14-11(18)4-3-5-12(14)19)24(17(20)26)23(2)13-7-6-10(8-21-13)25(27)28/h3-8H,1-2H3,(H2,20,26)
InChIKeyWHTCXHUCEBLLEA-UHFFFAOYSA-N
XLogP4.20
TPSA131.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenyl)-N',5-dimethyl-N'-(5-nitro-2-pyridinyl)-1,2-oxazole-4-carbohydrazide
CID 2804694
2-chloro-6-fluoro-N'-methyl-N'-(5-nitro-2-pyridinyl)benzohydrazide
CID 2742940
N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide
CID 4617530
[(Z)-[(2,6-dichlorophenyl)-nitromethylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6368908
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylmorpholine-4-carboxamide
CID 2743027
[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
CID 2781697
[amino-(4-chlorophenyl)methylidene]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]azanium
CID 7037414
[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6141504
(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 71669801
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377247
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea (CID 20849710) is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1N(C(N)=O)N(C)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea?
The InChIKey is WHTCXHUCEBLLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O4/c1-9-16(15(22-29-9)14-11(18)4-3-5-12(14)19)24(17(20)26)23(2)13-7-6-10(8-21-13)25(27)28/h3-8H,1-2H3,(H2,20,26).
What are the key properties of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea?
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea has a molecular weight of 437.24 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[methyl-(5-nitro-2-pyridinyl)amino]urea is sourced from PubChem (CID 20849710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).