3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate

C47H43Cl5F4N8O11S — CID 163985242

IUPAC3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate
SMILESCOc1cc2nc[nH]c(=O)c2cc1OC(C)=O.COc1cc2ncnc(Cl)c2cc1OC(C)=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(C)=O.Nc1cccc(Cl)c1F.[2H]CF.[2H]S(=O)(Cl)(Cl)CF
InChIInChI=1S/C17H13ClFN3O3.C11H9ClN2O3.C11H10N2O4.C6H5ClFN.CH3Cl2FOS.CH3F/c1-9(23)25-15-6-10-13(7-14(15)24-2)20-8-21-17(10)22-12-5-3-4-11(18)16(12)19;1-6(15)17-10-3-7-8(4-9(10)16-2)13-5-14-11(7)12;1-6(14)17-10-3-7-8(4-9(10)16-2)12-5-13-11(7)15;7-4-2-1-3-5(9)6(4)8;2-6(3,5)1-4;1-2/h3-8H,1-2H3,(H,20,21,22);3-5H,1-2H3;3-5H,1-2H3,(H,12,13,15);1-3H,9H2;6H,1H2;1H3/i;;;;6D;1D
InChIKeyTVSMLAAKKSNXJU-HLLQPSBVSA-N
MW1183.24 g/mol
LogP11.06
Rot. Bonds9

About 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate

3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate (PubChem CID 163985242) has the molecular formula C47H43Cl5F4N8O11S and a molecular weight of 1183.24 g/mol. Its IUPAC name is 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate.

Molecular Properties

Compound Name3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate
PubChem CID163985242
Molecular FormulaC47H43Cl5F4N8O11S
Molecular Weight1183.24 g/mol
Exact Mass1180.13
IUPAC Name3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate
SMILESCOc1cc2nc[nH]c(=O)c2cc1OC(C)=O.COc1cc2ncnc(Cl)c2cc1OC(C)=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(C)=O.Nc1cccc(Cl)c1F.[2H]CF.[2H]S(=O)(Cl)(Cl)CF
InChIInChI=1S/C17H13ClFN3O3.C11H9ClN2O3.C11H10N2O4.C6H5ClFN.CH3Cl2FOS.CH3F/c1-9(23)25-15-6-10-13(7-14(15)24-2)20-8-21-17(10)22-12-5-3-4-11(18)16(12)19;1-6(15)17-10-3-7-8(4-9(10)16-2)13-5-14-11(7)12;1-6(14)17-10-3-7-8(4-9(10)16-2)12-5-13-11(7)15;7-4-2-1-3-5(9)6(4)8;2-6(3,5)1-4;1-2/h3-8H,1-2H3,(H,20,21,22);3-5H,1-2H3;3-5H,1-2H3,(H,12,13,15);1-3H,9H2;6H,1H2;1H3/i;;;;6D;1D
InChIKeyTVSMLAAKKSNXJU-HLLQPSBVSA-N
XLogP11.06
TPSA259.02 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.24
LogP ≤ 511.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate with MolForge

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Related Compounds

3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
CID 160564380
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
CID 158865047
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one
CID 143021806
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-methoxyacetamide
CID 25017536
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate?
The IUPAC name of 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate (CID 163985242) is 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate.
What is the SMILES notation for 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate?
The canonical SMILES for 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate is COc1cc2nc[nH]c(=O)c2cc1OC(C)=O.COc1cc2ncnc(Cl)c2cc1OC(C)=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(C)=O.Nc1cccc(Cl)c1F.[2H]CF.[2H]S(=O)(Cl)(Cl)CF.
What is the InChIKey of 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate?
The InChIKey is TVSMLAAKKSNXJU-HLLQPSBVSA-N. The full InChI is InChI=1S/C17H13ClFN3O3.C11H9ClN2O3.C11H10N2O4.C6H5ClFN.CH3Cl2FOS.CH3F/c1-9(23)25-15-6-10-13(7-14(15)24-2)20-8-21-17(10)22-12-5-3-4-11(18)16(12)19;1-6(15)17-10-3-7-8(4-9(10)16-2)13-5-14-11(7)12;1-6(14)17-10-3-7-8(4-9(10)16-2)12-5-13-11(7)15;7-4-2-1-3-5(9)6(4)8;2-6(3,5)1-4;1-2/h3-8H,1-2H3,(H,20,21,22);3-5H,1-2H3;3-5H,1-2H3,(H,12,13,15);1-3H,9H2;6H,1H2;1H3/i;;;;6D;1D.
What are the key properties of 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate?
3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate has a molecular weight of 1183.24 g/mol, XLogP of 11.06, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoroaniline;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;deuterio(fluoro)methane;dichloro-deuterio-(fluoromethyl)-oxo-λ6-sulfane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate is sourced from PubChem (CID 163985242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).