(1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea

C16H12Cl2N4O3 — CID 135615433

IUPAC(1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea
SMILESCc1c(/C=N/C(=O)Nc2cccc(Cl)c2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C16H12Cl2N4O3/c1-8-9(6-19)14(23)22(2)15(24)10(8)7-20-16(25)21-12-5-3-4-11(17)13(12)18/h3-5,7,24H,1-2H3,(H,21,25)/b20-7+
InChIKeyDYNBBGCUSQTHNE-IFRROFPPSA-N
MW379.20 g/mol
LogP3.23
Rot. Bonds2

About (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea

(1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea (PubChem CID 135615433) has the molecular formula C16H12Cl2N4O3 and a molecular weight of 379.20 g/mol. Its IUPAC name is (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name(1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea
PubChem CID135615433
Molecular FormulaC16H12Cl2N4O3
Molecular Weight379.20 g/mol
Exact Mass378.03
IUPAC Name(1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea
SMILESCc1c(/C=N/C(=O)Nc2cccc(Cl)c2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C16H12Cl2N4O3/c1-8-9(6-19)14(23)22(2)15(24)10(8)7-20-16(25)21-12-5-3-4-11(17)13(12)18/h3-5,7,24H,1-2H3,(H,21,25)/b20-7+
InChIKeyDYNBBGCUSQTHNE-IFRROFPPSA-N
XLogP3.23
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea (CID 135615433) is (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea is Cc1c(/C=N/C(=O)Nc2cccc(Cl)c2Cl)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea?
The InChIKey is DYNBBGCUSQTHNE-IFRROFPPSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3/c1-8-9(6-19)14(23)22(2)15(24)10(8)7-20-16(25)21-12-5-3-4-11(17)13(12)18/h3-5,7,24H,1-2H3,(H,21,25)/b20-7+.
What are the key properties of (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea?
(1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea has a molecular weight of 379.20 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 135615433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).