1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea

C23H19ClFN7O3 — CID 70858867

About 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea

1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea (PubChem CID 70858867) has the molecular formula C23H19ClFN7O3 and a molecular weight of 495.90 g/mol. Its IUPAC name is 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea.

Molecular Properties

• Compound Name: 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea
• PubChem CID: 70858867
• Molecular Formula: C23H19ClFN7O3
• Molecular Weight: 495.90 g/mol
• Exact Mass: 495.12
• IUPAC Name: 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea
• SMILES: Cc1ncc(C(=O)NNC(=O)NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2)cn1
• InChI: InChI=1S/C23H19ClFN7O3/c1-12-26-10-16(11-27-12)22(33)30-31-23(34)28-9-14-3-5-15(6-4-14)18-7-17(24)8-19(25)20(18)21-29-13(2)35-32-21/h3-8,10-11H,9H2,1-2H3,(H,30,33)(H2,28,31,34)
• InChIKey: OAHYPGURWZEFFC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 134.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.90
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea?

The IUPAC name of 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea (CID 70858867) is 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea.

What is the SMILES notation for 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea?

The canonical SMILES for 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea is Cc1ncc(C(=O)NNC(=O)NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2)cn1.

What is the InChIKey of 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea?

The InChIKey is OAHYPGURWZEFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7O3/c1-12-26-10-16(11-27-12)22(33)30-31-23(34)28-9-14-3-5-15(6-4-14)18-7-17(24)8-19(25)20(18)21-29-13(2)35-32-21/h3-8,10-11H,9H2,1-2H3,(H,30,33)(H2,28,31,34).

What are the key properties of 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea?

1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea has a molecular weight of 495.90 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea is sourced from PubChem (CID 70858867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).