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

C31H31BrF3N5O6 — CID 57329008

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea
SMILESCOCCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ncnc2cc1OCCN1CCOCC1
InChIInChI=1S/C31H31BrF3N5O6/c1-42-14-15-45-27-17-23-26(18-28(27)44-13-10-40-8-11-43-12-9-40)36-19-37-29(23)46-22-5-2-20(3-6-22)38-30(41)39-21-4-7-25(32)24(16-21)31(33,34)35/h2-7,16-19H,8-15H2,1H3,(H2,38,39,41)
InChIKeyDUSIACKUPJEKHL-UHFFFAOYSA-N
MW706.52 g/mol
LogP6.58
Rot. Bonds12

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

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea (PubChem CID 57329008) has the molecular formula C31H31BrF3N5O6 and a molecular weight of 706.52 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea
PubChem CID57329008
Molecular FormulaC31H31BrF3N5O6
Molecular Weight706.52 g/mol
Exact Mass705.14
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea
SMILESCOCCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ncnc2cc1OCCN1CCOCC1
InChIInChI=1S/C31H31BrF3N5O6/c1-42-14-15-45-27-17-23-26(18-28(27)44-13-10-40-8-11-43-12-9-40)36-19-37-29(23)46-22-5-2-20(3-6-22)38-30(41)39-21-4-7-25(32)24(16-21)31(33,34)35/h2-7,16-19H,8-15H2,1H3,(H2,38,39,41)
InChIKeyDUSIACKUPJEKHL-UHFFFAOYSA-N
XLogP6.58
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.52
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
CID 57329396
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-(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
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 56658305
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329083
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164900961
1-morpholin-4-ylhexan-3-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 58739028
1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
CID 58267808
1-[4-[6-cyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 22936388
4-[3-[4-(1,2-dimethylindol-5-yl)oxy-6-methoxyquinazolin-7-yl]oxypropyl]morpholine
CID 22030747

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea (CID 57329008) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea is COCCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ncnc2cc1OCCN1CCOCC1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea?
The InChIKey is DUSIACKUPJEKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrF3N5O6/c1-42-14-15-45-27-17-23-26(18-28(27)44-13-10-40-8-11-43-12-9-40)36-19-37-29(23)46-22-5-2-20(3-6-22)38-30(41)39-21-4-7-25(32)24(16-21)31(33,34)35/h2-7,16-19H,8-15H2,1H3,(H2,38,39,41).
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea?
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea has a molecular weight of 706.52 g/mol, XLogP of 6.58, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 57329008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).