1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H23F4N5O2 — CID 166627915

IUPAC1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2cc1F
InChIInChI=1S/C26H23F4N5O2/c1-2-37-23-14-22-20(13-21(23)27)24(33-15-32-22)31-11-10-16-6-8-18(9-7-16)34-25(36)35-19-5-3-4-17(12-19)26(28,29)30/h3-9,12-15H,2,10-11H2,1H3,(H,31,32,33)(H2,34,35,36)
InChIKeyYICDYXUSGXQKLK-UHFFFAOYSA-N
MW513.50 g/mol
LogP6.49
Rot. Bonds8

About 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 166627915) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID166627915
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2cc1F
InChIInChI=1S/C26H23F4N5O2/c1-2-37-23-14-22-20(13-21(23)27)24(33-15-32-22)31-11-10-16-6-8-18(9-7-16)34-25(36)35-19-5-3-4-17(12-19)26(28,29)30/h3-9,12-15H,2,10-11H2,1H3,(H,31,32,33)(H2,34,35,36)
InChIKeyYICDYXUSGXQKLK-UHFFFAOYSA-N
XLogP6.49
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 166627915) is 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2cc1F.
What is the InChIKey of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YICDYXUSGXQKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-2-37-23-14-22-20(13-21(23)27)24(33-15-32-22)31-11-10-16-6-8-18(9-7-16)34-25(36)35-19-5-3-4-17(12-19)26(28,29)30/h3-9,12-15H,2,10-11H2,1H3,(H,31,32,33)(H2,34,35,36).
What are the key properties of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 513.50 g/mol, XLogP of 6.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166627915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).