1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

C23H15F3N6O — CID 44569901

IUPAC1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)c1
InChIInChI=1S/C23H15F3N6O/c24-23(25,26)15-4-2-6-17(10-15)30-21-19-11-18(7-8-20(19)28-13-29-21)32-22(33)31-16-5-1-3-14(9-16)12-27/h1-11,13H,(H,28,29,30)(H2,31,32,33)
InChIKeyOYZBKZLEVMAUDE-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.91
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (PubChem CID 44569901) has the molecular formula C23H15F3N6O and a molecular weight of 448.41 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
PubChem CID44569901
Molecular FormulaC23H15F3N6O
Molecular Weight448.41 g/mol
Exact Mass448.13
IUPAC Name1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)c1
InChIInChI=1S/C23H15F3N6O/c24-23(25,26)15-4-2-6-17(10-15)30-21-19-11-18(7-8-20(19)28-13-29-21)32-22(33)31-16-5-1-3-14(9-16)12-27/h1-11,13H,(H,28,29,30)(H2,31,32,33)
InChIKeyOYZBKZLEVMAUDE-UHFFFAOYSA-N
XLogP5.91
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-fluoroquinazolin-4-yl)amino]benzonitrile
CID 46879811
5-amino-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 103467380
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3492575
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
4-[[[4-[4-(trifluoromethyl)anilino]quinazolin-6-yl]amino]methyl]benzonitrile
CID 156755699
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 5328200
2-(3-cyanoanilino)-6-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109337788

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (CID 44569901) is 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is N#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The InChIKey is OYZBKZLEVMAUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O/c24-23(25,26)15-4-2-6-17(10-15)30-21-19-11-18(7-8-20(19)28-13-29-21)32-22(33)31-16-5-1-3-14(9-16)12-27/h1-11,13H,(H,28,29,30)(H2,31,32,33).
What are the key properties of 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea has a molecular weight of 448.41 g/mol, XLogP of 5.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is sourced from PubChem (CID 44569901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).