1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C24H21F3N6O2 — CID 155195529

About 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 155195529) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
• PubChem CID: 155195529
• Molecular Formula: C24H21F3N6O2
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.17
• IUPAC Name: 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
• SMILES: CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
• InChI: InChI=1S/C24H21F3N6O2/c1-33(2)17-6-9-19-20(11-17)30-14-31-22(19)35-18-7-4-16(5-8-18)32-23(34)29-13-15-3-10-21(28-12-15)24(25,26)27/h3-12,14H,13H2,1-2H3,(H2,29,32,34)
• InChIKey: ORYMWWSJZRCUSV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 155195529) is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

What is the SMILES notation for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The canonical SMILES for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1.

What is the InChIKey of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The InChIKey is ORYMWWSJZRCUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-33(2)17-6-9-19-20(11-17)30-14-31-22(19)35-18-7-4-16(5-8-18)32-23(34)29-13-15-3-10-21(28-12-15)24(25,26)27/h3-12,14H,13H2,1-2H3,(H2,29,32,34).

What are the key properties of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 482.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 155195529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).