3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane

C35H31Cl3F2N6O6 — CID 160564380

IUPAC3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
SMILESC.COc1cc2ncnc(Cl)c2cc1OC(C)=O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(C)=O.Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O3.C11H9ClN2O3.C6H5ClFN.CH4/c1-9(23)25-16-6-11-14(7-15(16)24-2)20-8-21-17(11)22-10-3-4-13(19)12(18)5-10;1-6(15)17-10-3-7-8(4-9(10)16-2)13-5-14-11(7)12;7-5-3-4(9)1-2-6(5)8;/h3-8H,1-2H3,(H,20,21,22);3-5H,1-2H3;1-3H,9H2;1H4
InChIKeyQZSQPTJPZXQSII-UHFFFAOYSA-N
MW776.02 g/mol
LogP9.01
Rot. Bonds6

About 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane

3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane (PubChem CID 160564380) has the molecular formula C35H31Cl3F2N6O6 and a molecular weight of 776.02 g/mol. Its IUPAC name is 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane.

Molecular Properties

Compound Name3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
PubChem CID160564380
Molecular FormulaC35H31Cl3F2N6O6
Molecular Weight776.02 g/mol
Exact Mass774.13
IUPAC Name3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
SMILESC.COc1cc2ncnc(Cl)c2cc1OC(C)=O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(C)=O.Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O3.C11H9ClN2O3.C6H5ClFN.CH4/c1-9(23)25-16-6-11-14(7-15(16)24-2)20-8-21-17(11)22-10-3-4-13(19)12(18)5-10;1-6(15)17-10-3-7-8(4-9(10)16-2)13-5-14-11(7)12;7-5-3-4(9)1-2-6(5)8;/h3-8H,1-2H3,(H,20,21,22);3-5H,1-2H3;1-3H,9H2;1H4
InChIKeyQZSQPTJPZXQSII-UHFFFAOYSA-N
XLogP9.01
TPSA160.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.02
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane with MolForge

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Related Compounds

7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
CID 45140352
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
(4-chloro-7-methoxyquinazolin-6-yl) acetate;hydrochloride
CID 22022159
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane?
The IUPAC name of 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane (CID 160564380) is 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane.
What is the SMILES notation for 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane?
The canonical SMILES for 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane is C.COc1cc2ncnc(Cl)c2cc1OC(C)=O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(C)=O.Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane?
The InChIKey is QZSQPTJPZXQSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3.C11H9ClN2O3.C6H5ClFN.CH4/c1-9(23)25-16-6-11-14(7-15(16)24-2)20-8-21-17(11)22-10-3-4-13(19)12(18)5-10;1-6(15)17-10-3-7-8(4-9(10)16-2)13-5-14-11(7)12;7-5-3-4(9)1-2-6(5)8;/h3-8H,1-2H3,(H,20,21,22);3-5H,1-2H3;1-3H,9H2;1H4.
What are the key properties of 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane?
3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane has a molecular weight of 776.02 g/mol, XLogP of 9.01, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane is sourced from PubChem (CID 160564380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).