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

C23H18F3N5O — CID 25138149

IUPAC1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C23H18F3N5O/c1-13-5-7-18(30-22(32)29-17-4-2-3-16(10-17)23(24,25)26)11-19(13)14-6-8-20-15(9-14)12-28-21(27)31-20/h2-12H,1H3,(H2,27,28,31)(H2,29,30,32)
InChIKeyBIPPSOZOQMDQPZ-UHFFFAOYSA-N
MW437.43 g/mol
LogP5.85
Rot. Bonds3

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

1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25138149) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25138149
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C23H18F3N5O/c1-13-5-7-18(30-22(32)29-17-4-2-3-16(10-17)23(24,25)26)11-19(13)14-6-8-20-15(9-14)12-28-21(27)31-20/h2-12H,1H3,(H2,27,28,31)(H2,29,30,32)
InChIKeyBIPPSOZOQMDQPZ-UHFFFAOYSA-N
XLogP5.85
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25138149) is 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BIPPSOZOQMDQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O/c1-13-5-7-18(30-22(32)29-17-4-2-3-16(10-17)23(24,25)26)11-19(13)14-6-8-20-15(9-14)12-28-21(27)31-20/h2-12H,1H3,(H2,27,28,31)(H2,29,30,32).
What are the key properties of 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 437.43 g/mol, XLogP of 5.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25138149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).