1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C22H16ClF3N6O — CID 71764221

IUPAC1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ccc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1
InChIInChI=1S/C22H16ClF3N6O/c23-18-7-6-15(10-17(18)22(24,25)26)32-21(33)31-14-4-2-13(3-5-14)30-20-16-9-12(27)1-8-19(16)28-11-29-20/h1-11H,27H2,(H,28,29,30)(H2,31,32,33)
InChIKeyPKKUTJIJUWHKTD-UHFFFAOYSA-N
MW472.86 g/mol
LogP6.27
Rot. Bonds4

About 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 71764221) has the molecular formula C22H16ClF3N6O and a molecular weight of 472.86 g/mol. Its IUPAC name is 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID71764221
Molecular FormulaC22H16ClF3N6O
Molecular Weight472.86 g/mol
Exact Mass472.10
IUPAC Name1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ccc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1
InChIInChI=1S/C22H16ClF3N6O/c23-18-7-6-15(10-17(18)22(24,25)26)32-21(33)31-14-4-2-13(3-5-14)30-20-16-9-12(27)1-8-19(16)28-11-29-20/h1-11H,27H2,(H,28,29,30)(H2,31,32,33)
InChIKeyPKKUTJIJUWHKTD-UHFFFAOYSA-N
XLogP6.27
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 71764221) is 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1.
What is the InChIKey of 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is PKKUTJIJUWHKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O/c23-18-7-6-15(10-17(18)22(24,25)26)32-21(33)31-14-4-2-13(3-5-14)30-20-16-9-12(27)1-8-19(16)28-11-29-20/h1-11H,27H2,(H,28,29,30)(H2,31,32,33).
What are the key properties of 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 472.86 g/mol, XLogP of 6.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71764221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).