acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride

C88H82Cl7F9N24O19S — CID 157219631

IUPACacetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride
SMILESCC(=O)O.CC(C)O.CO.NOOc1cc2c(=O)[nH]cnc2cc1F.NOOc1cc2c(Cl)ncnc2cc1F.NOOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CO.NOOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.Nc1cc(F)ccc1C(=O)O.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CO.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.[H][H]
InChIInChI=1S/C15H12ClFN4O3.C15H12ClFN4O.C14H9ClF2N4O2.C8H5ClFN3O2.C8H6FN3O3.C8H5FN2O.C7H6FNO2.C6H5ClFN.C3H8O.C2H4O2.CH4N2.CH4O.Cl2OS.H2/c16-11-4-9(1-2-12(11)17)21-15-10-5-14(23-24-18)8(6-22)3-13(10)19-7-20-15;16-11-4-9(1-2-12(11)17)21-15-10-5-13(18)8(6-22)3-14(10)19-7-20-15;15-9-3-7(1-2-10(9)16)21-14-8-4-13(22-23-18)11(17)5-12(8)19-6-20-14;9-8-4-1-7(14-15-11)5(10)2-6(4)12-3-13-8;9-5-2-6-4(1-7(5)14-15-10)8(13)12-3-11-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-3(2)4;1-2(3)4;2-1-3;1-2;1-4(2)3;/h1-5,7,22H,6,18H2,(H,19,20,21);1-5,7,22H,6,18H2,(H,19,20,21);1-6H,18H2,(H,19,20,21);1-3H,11H2;1-3H,10H2,(H,11,12,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;3-4H,1-2H3;1H3,(H,3,4);1H,(H3,2,3);2H,1H3;;1H
InChIKeyIBGZHCGJWCYLNJ-UHFFFAOYSA-N
MW2230.99 g/mol
LogP16.58
Rot. Bonds17

About acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride

acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride (PubChem CID 157219631) has the molecular formula C88H82Cl7F9N24O19S and a molecular weight of 2230.99 g/mol. Its IUPAC name is acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride.

Molecular Properties

Compound Nameacetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride
PubChem CID157219631
Molecular FormulaC88H82Cl7F9N24O19S
Molecular Weight2230.99 g/mol
Exact Mass2226.36
IUPAC Nameacetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride
SMILESCC(=O)O.CC(C)O.CO.NOOc1cc2c(=O)[nH]cnc2cc1F.NOOc1cc2c(Cl)ncnc2cc1F.NOOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CO.NOOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.Nc1cc(F)ccc1C(=O)O.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CO.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.[H][H]
InChIInChI=1S/C15H12ClFN4O3.C15H12ClFN4O.C14H9ClF2N4O2.C8H5ClFN3O2.C8H6FN3O3.C8H5FN2O.C7H6FNO2.C6H5ClFN.C3H8O.C2H4O2.CH4N2.CH4O.Cl2OS.H2/c16-11-4-9(1-2-12(11)17)21-15-10-5-14(23-24-18)8(6-22)3-13(10)19-7-20-15;16-11-4-9(1-2-12(11)17)21-15-10-5-13(18)8(6-22)3-14(10)19-7-20-15;15-9-3-7(1-2-10(9)16)21-14-8-4-13(22-23-18)11(17)5-12(8)19-6-20-14;9-8-4-1-7(14-15-11)5(10)2-6(4)12-3-13-8;9-5-2-6-4(1-7(5)14-15-10)8(13)12-3-11-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-3(2)4;1-2(3)4;2-1-3;1-2;1-4(2)3;/h1-5,7,22H,6,18H2,(H,19,20,21);1-5,7,22H,6,18H2,(H,19,20,21);1-6H,18H2,(H,19,20,21);1-3H,11H2;1-3H,10H2,(H,11,12,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;3-4H,1-2H3;1H3,(H,3,4);1H,(H3,2,3);2H,1H3;;1H
InChIKeyIBGZHCGJWCYLNJ-UHFFFAOYSA-N
XLogP16.58
TPSA709.15 Ų
H-Bond Donors20
H-Bond Acceptors38
Rotatable Bonds17
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002230.99
LogP ≤ 516.58
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride?
The IUPAC name of acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride (CID 157219631) is acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride.
What is the SMILES notation for acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride?
The canonical SMILES for acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride is CC(=O)O.CC(C)O.CO.NOOc1cc2c(=O)[nH]cnc2cc1F.NOOc1cc2c(Cl)ncnc2cc1F.NOOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CO.NOOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.Nc1cc(F)ccc1C(=O)O.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CO.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.[H][H].
What is the InChIKey of acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride?
The InChIKey is IBGZHCGJWCYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O3.C15H12ClFN4O.C14H9ClF2N4O2.C8H5ClFN3O2.C8H6FN3O3.C8H5FN2O.C7H6FNO2.C6H5ClFN.C3H8O.C2H4O2.CH4N2.CH4O.Cl2OS.H2/c16-11-4-9(1-2-12(11)17)21-15-10-5-14(23-24-18)8(6-22)3-13(10)19-7-20-15;16-11-4-9(1-2-12(11)17)21-15-10-5-13(18)8(6-22)3-14(10)19-7-20-15;15-9-3-7(1-2-10(9)16)21-14-8-4-13(22-23-18)11(17)5-12(8)19-6-20-14;9-8-4-1-7(14-15-11)5(10)2-6(4)12-3-13-8;9-5-2-6-4(1-7(5)14-15-10)8(13)12-3-11-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-3(2)4;1-2(3)4;2-1-3;1-2;1-4(2)3;/h1-5,7,22H,6,18H2,(H,19,20,21);1-5,7,22H,6,18H2,(H,19,20,21);1-6H,18H2,(H,19,20,21);1-3H,11H2;1-3H,10H2,(H,11,12,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;3-4H,1-2H3;1H3,(H,3,4);1H,(H3,2,3);2H,1H3;;1H.
What are the key properties of acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride?
acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride has a molecular weight of 2230.99 g/mol, XLogP of 16.58, 17 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride is sourced from PubChem (CID 157219631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).