1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H20F3N5O2 — CID 155206344

IUPAC1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncnc2c1
InChIInChI=1S/C24H20F3N5O2/c1-32(2)18-8-11-20-21(13-18)28-14-29-22(20)34-19-9-6-16(7-10-19)30-23(33)31-17-5-3-4-15(12-17)24(25,26)27/h3-14H,1-2H3,(H2,30,31,33)
InChIKeyAYPSNMAIUMVVLO-UHFFFAOYSA-N
MW467.45 g/mol
LogP6.15
Rot. Bonds5

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

1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 155206344) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID155206344
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncnc2c1
InChIInChI=1S/C24H20F3N5O2/c1-32(2)18-8-11-20-21(13-18)28-14-29-22(20)34-19-9-6-16(7-10-19)30-23(33)31-17-5-3-4-15(12-17)24(25,26)27/h3-14H,1-2H3,(H2,30,31,33)
InChIKeyAYPSNMAIUMVVLO-UHFFFAOYSA-N
XLogP6.15
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 155206344) is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncnc2c1.
What is the InChIKey of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AYPSNMAIUMVVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-32(2)18-8-11-20-21(13-18)28-14-29-22(20)34-19-9-6-16(7-10-19)30-23(33)31-17-5-3-4-15(12-17)24(25,26)27/h3-14H,1-2H3,(H2,30,31,33).
What are the key properties of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 467.45 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155206344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).