1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea

C23H17F4N5O — CID 69464242

IUPAC1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCc1cc(N(C(N)=O)c2cc(F)cc(C(F)(F)F)c2)ccc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C23H17F4N5O/c1-12-6-17(32(22(29)33)18-9-15(23(25,26)27)8-16(24)10-18)3-4-19(12)13-2-5-20-14(7-13)11-30-21(28)31-20/h2-11H,1H3,(H2,29,33)(H2,28,30,31)
InChIKeySGIJVFRXUDZHCU-UHFFFAOYSA-N
MW455.42 g/mol
LogP5.56
Rot. Bonds3

About 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69464242) has the molecular formula C23H17F4N5O and a molecular weight of 455.42 g/mol. Its IUPAC name is 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69464242
Molecular FormulaC23H17F4N5O
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC Name1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCc1cc(N(C(N)=O)c2cc(F)cc(C(F)(F)F)c2)ccc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C23H17F4N5O/c1-12-6-17(32(22(29)33)18-9-15(23(25,26)27)8-16(24)10-18)3-4-19(12)13-2-5-20-14(7-13)11-30-21(28)31-20/h2-11H,1H3,(H2,29,33)(H2,28,30,31)
InChIKeySGIJVFRXUDZHCU-UHFFFAOYSA-N
XLogP5.56
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 102755489
6-(trifluoromethyl)quinazolin-2-amine
CID 10584686
N-[3-(2-aminoquinazolin-6-yl)-5-chloro-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 58829569
3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829444
2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 175850295
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
3-(2-aminoquinazolin-6-yl)-N-[5-[hydroxy(oxido)amino]-2-methylphenyl]-4-methylbenzamide
CID 58829691
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 154275423
3-(2-aminoquinazolin-6-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 58829783
N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate
CID 156833043
3-(2-aminoquinazolin-6-yl)benzoic acid
CID 58829166

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69464242) is 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea is Cc1cc(N(C(N)=O)c2cc(F)cc(C(F)(F)F)c2)ccc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is SGIJVFRXUDZHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O/c1-12-6-17(32(22(29)33)18-9-15(23(25,26)27)8-16(24)10-18)3-4-19(12)13-2-5-20-14(7-13)11-30-21(28)31-20/h2-11H,1H3,(H2,29,33)(H2,28,30,31).
What are the key properties of 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 455.42 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69464242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).