1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea

C24H21ClFN5O3 — CID 162663780

About 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea (PubChem CID 162663780) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea
• PubChem CID: 162663780
• Molecular Formula: C24H21ClFN5O3
• Molecular Weight: 481.92 g/mol
• Exact Mass: 481.13
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea
• SMILES: COc1cc2ncnc(NCc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)c2cc1OC
• InChI: InChI=1S/C24H21ClFN5O3/c1-33-21-10-17-20(11-22(21)34-2)28-13-29-23(17)27-12-14-4-3-5-15(8-14)30-24(32)31-16-6-7-19(26)18(25)9-16/h3-11,13H,12H2,1-2H3,(H,27,28,29)(H2,30,31,32)
• InChIKey: CYWPJOICXFBRAX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.92
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea (CID 162663780) is 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea is COc1cc2ncnc(NCc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)c2cc1OC.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea?

The InChIKey is CYWPJOICXFBRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c1-33-21-10-17-20(11-22(21)34-2)28-13-29-23(17)27-12-14-4-3-5-15(8-14)30-24(32)31-16-6-7-19(26)18(25)9-16/h3-11,13H,12H2,1-2H3,(H,27,28,29)(H2,30,31,32).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea?

1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea has a molecular weight of 481.92 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea is sourced from PubChem (CID 162663780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).