1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea

C16H15ClN6O — CID 71590490

IUPAC1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea
SMILESO=C(NCCc1cccc(-n2ccnc2)n1)Nc1ccc(Cl)nc1
InChIInChI=1S/C16H15ClN6O/c17-14-5-4-13(10-20-14)22-16(24)19-7-6-12-2-1-3-15(21-12)23-9-8-18-11-23/h1-5,8-11H,6-7H2,(H2,19,22,24)
InChIKeyRMCCCEIELFAWRC-UHFFFAOYSA-N
MW342.79 g/mol
LogP2.68
Rot. Bonds5

About 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea

1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea (PubChem CID 71590490) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea
PubChem CID71590490
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea
SMILESO=C(NCCc1cccc(-n2ccnc2)n1)Nc1ccc(Cl)nc1
InChIInChI=1S/C16H15ClN6O/c17-14-5-4-13(10-20-14)22-16(24)19-7-6-12-2-1-3-15(21-12)23-9-8-18-11-23/h1-5,8-11H,6-7H2,(H2,19,22,24)
InChIKeyRMCCCEIELFAWRC-UHFFFAOYSA-N
XLogP2.68
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea (CID 71590490) is 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea is O=C(NCCc1cccc(-n2ccnc2)n1)Nc1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea?
The InChIKey is RMCCCEIELFAWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O/c17-14-5-4-13(10-20-14)22-16(24)19-7-6-12-2-1-3-15(21-12)23-9-8-18-11-23/h1-5,8-11H,6-7H2,(H2,19,22,24).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea?
1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea has a molecular weight of 342.79 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-[2-(6-imidazol-1-yl-2-pyridinyl)ethyl]urea is sourced from PubChem (CID 71590490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).