6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine

C21H20BrClFN3O3 — CID 18762794

IUPAC6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc(OCC4CCCO4)c(OCCBr)cc23)cc1Cl
InChIInChI=1S/C21H20BrClFN3O3/c22-5-7-29-19-9-15-18(10-20(19)30-11-14-2-1-6-28-14)25-12-26-21(15)27-13-3-4-17(24)16(23)8-13/h3-4,8-10,12,14H,1-2,5-7,11H2,(H,25,26,27)
InChIKeyOBJHEYKUCPTWEH-UHFFFAOYSA-N
MW496.76 g/mol
LogP5.50
Rot. Bonds8

About 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine

6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine (PubChem CID 18762794) has the molecular formula C21H20BrClFN3O3 and a molecular weight of 496.76 g/mol. Its IUPAC name is 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine.

Molecular Properties

Compound Name6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
PubChem CID18762794
Molecular FormulaC21H20BrClFN3O3
Molecular Weight496.76 g/mol
Exact Mass495.04
IUPAC Name6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc(OCC4CCCO4)c(OCCBr)cc23)cc1Cl
InChIInChI=1S/C21H20BrClFN3O3/c22-5-7-29-19-9-15-18(10-20(19)30-11-14-2-1-6-28-14)25-12-26-21(15)27-13-3-4-17(24)16(23)8-13/h3-4,8-10,12,14H,1-2,5-7,11H2,(H,25,26,27)
InChIKeyOBJHEYKUCPTWEH-UHFFFAOYSA-N
XLogP5.50
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine
CID 68968717
N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide
CID 66936959
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-2-ylmethoxy)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide
CID 66936960
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide
CID 66936958
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
CID 91214199
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one
CID 18762732
N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
CID 20819713

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine?
The IUPAC name of 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine (CID 18762794) is 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine.
What is the SMILES notation for 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine?
The canonical SMILES for 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine is Fc1ccc(Nc2ncnc3cc(OCC4CCCO4)c(OCCBr)cc23)cc1Cl.
What is the InChIKey of 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine?
The InChIKey is OBJHEYKUCPTWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClFN3O3/c22-5-7-29-19-9-15-18(10-20(19)30-11-14-2-1-6-28-14)25-12-26-21(15)27-13-3-4-17(24)16(23)8-13/h3-4,8-10,12,14H,1-2,5-7,11H2,(H,25,26,27).
What are the key properties of 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine?
6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine has a molecular weight of 496.76 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine is sourced from PubChem (CID 18762794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).