1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea

C27H22F3N6O4+ — CID 138752644

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea (PubChem CID 138752644) has the molecular formula C27H22F3N6O4+ and a molecular weight of 551.51 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea
• PubChem CID: 138752644
• Molecular Formula: C27H22F3N6O4+
• Molecular Weight: 551.51 g/mol
• Exact Mass: 551.16
• IUPAC Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)[n+](-c5ccccc5)[nH]4)c3)c2cc1OC
• InChI: InChI=1S/C27H21F3N6O4/c1-38-21-12-19-20(13-22(21)39-2)31-15-32-25(19)40-18-10-6-7-16(11-18)33-26(37)34-24-14-23(27(28,29)30)36(35-24)17-8-4-3-5-9-17/h3-15H,1-2H3,(H2,33,34,35,37)/p+1
• InChIKey: HPDGAFQPXCINAQ-UHFFFAOYSA-O
• XLogP: 5.71
• TPSA: 114.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea?

The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea (CID 138752644) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea.

What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea?

The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)[n+](-c5ccccc5)[nH]4)c3)c2cc1OC.

What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea?

The InChIKey is HPDGAFQPXCINAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21F3N6O4/c1-38-21-12-19-20(13-22(21)39-2)31-15-32-25(19)40-18-10-6-7-16(11-18)33-26(37)34-24-14-23(27(28,29)30)36(35-24)17-8-4-3-5-9-17/h3-15H,1-2H3,(H2,33,34,35,37)/p+1.

What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea?

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea has a molecular weight of 551.51 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea is sourced from PubChem (CID 138752644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).