2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol

C20H20ClFN4O6 — CID 10624089

IUPAC2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
SMILESO=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCOCCO
InChIInChI=1S/C20H20ClFN4O6/c21-15-9-13(1-2-16(15)22)25-20-14-10-18(26(28)29)19(11-17(14)23-12-24-20)32-8-7-31-6-5-30-4-3-27/h1-2,9-12,27H,3-8H2,(H,23,24,25)
InChIKeyDTSXCIBQIYHNOM-UHFFFAOYSA-N
MW466.85 g/mol
LogP3.48
Rot. Bonds12

About 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol

2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol (PubChem CID 10624089) has the molecular formula C20H20ClFN4O6 and a molecular weight of 466.85 g/mol. Its IUPAC name is 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
PubChem CID10624089
Molecular FormulaC20H20ClFN4O6
Molecular Weight466.85 g/mol
Exact Mass466.11
IUPAC Name2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
SMILESO=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCOCCO
InChIInChI=1S/C20H20ClFN4O6/c21-15-9-13(1-2-16(15)22)25-20-14-10-18(26(28)29)19(11-17(14)23-12-24-20)32-8-7-31-6-5-30-4-3-27/h1-2,9-12,27H,3-8H2,(H,23,24,25)
InChIKeyDTSXCIBQIYHNOM-UHFFFAOYSA-N
XLogP3.48
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-6-nitro-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-4-amine
CID 118900283
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide
CID 159595365
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
CID 90323896
tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate
CID 21345330
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate
CID 86618842
3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
CID 22269958
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol (CID 10624089) is 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol is O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCOCCO.
What is the InChIKey of 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol?
The InChIKey is DTSXCIBQIYHNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O6/c21-15-9-13(1-2-16(15)22)25-20-14-10-18(26(28)29)19(11-17(14)23-12-24-20)32-8-7-31-6-5-30-4-3-27/h1-2,9-12,27H,3-8H2,(H,23,24,25).
What are the key properties of 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol?
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol has a molecular weight of 466.85 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol is sourced from PubChem (CID 10624089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).