1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea

C25H21BrF3N5O4 — CID 57329396

IUPAC1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
SMILESCOCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)c2cc1N
InChIInChI=1S/C25H21BrF3N5O4/c1-36-8-9-37-22-12-21-17(11-20(22)30)23(32-13-31-21)38-16-5-2-14(3-6-16)33-24(35)34-15-4-7-19(26)18(10-15)25(27,28)29/h2-7,10-13H,8-9,30H2,1H3,(H2,33,34,35)
InChIKeyDBCBQRARNATECD-UHFFFAOYSA-N
MW592.37 g/mol
LogP6.45
Rot. Bonds8

About 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea

1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea (PubChem CID 57329396) has the molecular formula C25H21BrF3N5O4 and a molecular weight of 592.37 g/mol. Its IUPAC name is 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
PubChem CID57329396
Molecular FormulaC25H21BrF3N5O4
Molecular Weight592.37 g/mol
Exact Mass591.07
IUPAC Name1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
SMILESCOCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)c2cc1N
InChIInChI=1S/C25H21BrF3N5O4/c1-36-8-9-37-22-12-21-17(11-20(22)30)23(32-13-31-21)38-16-5-2-14(3-6-16)33-24(35)34-15-4-7-19(26)18(10-15)25(27,28)29/h2-7,10-13H,8-9,30H2,1H3,(H2,33,34,35)
InChIKeyDBCBQRARNATECD-UHFFFAOYSA-N
XLogP6.45
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.37
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329008
1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 57329328
1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 57329239
N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 57329973
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329083
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329160
1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
CID 58267808
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 57329910
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
ethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 54582388

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea (CID 57329396) is 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea is COCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)c2cc1N.
What is the InChIKey of 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea?
The InChIKey is DBCBQRARNATECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF3N5O4/c1-36-8-9-37-22-12-21-17(11-20(22)30)23(32-13-31-21)38-16-5-2-14(3-6-16)33-24(35)34-15-4-7-19(26)18(10-15)25(27,28)29/h2-7,10-13H,8-9,30H2,1H3,(H2,33,34,35).
What are the key properties of 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea?
1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea has a molecular weight of 592.37 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 57329396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).