2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride

C45H52Cl4F4N10O5S — CID 161080072

IUPAC2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride
SMILESC.C.C.C.CCN.Fc1ccc2ncnc(Cl)c2c1.Fc1ccc2ncnc(NCc3ccc(Cl)cc3)c2c1.NC=O.Nc1ccc(F)cc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2ccc(F)cc12
InChIInChI=1S/C15H11ClFN3.C8H4ClFN2.C8H5FN2O.C7H6FNO2.C2H7N.CH3NO.4CH4.Cl2OS/c16-11-3-1-10(2-4-11)8-18-15-13-7-12(17)5-6-14(13)19-9-20-15;9-8-6-3-5(10)1-2-7(6)11-4-12-8;9-5-1-2-7-6(3-5)8(12)11-4-10-7;8-4-1-2-6(9)5(3-4)7(10)11;1-2-3;2-1-3;;;;;1-4(2)3/h1-7,9H,8H2,(H,18,19,20);1-4H;1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);2-3H2,1H3;1H,(H2,2,3);4*1H4;
InChIKeyUFUILDRIUOKIQT-UHFFFAOYSA-N
MW1062.85 g/mol
LogP11.28
Rot. Bonds4

About 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride

2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride (PubChem CID 161080072) has the molecular formula C45H52Cl4F4N10O5S and a molecular weight of 1062.85 g/mol. Its IUPAC name is 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride.

Molecular Properties

Compound Name2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride
PubChem CID161080072
Molecular FormulaC45H52Cl4F4N10O5S
Molecular Weight1062.85 g/mol
Exact Mass1060.25
IUPAC Name2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride
SMILESC.C.C.C.CCN.Fc1ccc2ncnc(Cl)c2c1.Fc1ccc2ncnc(NCc3ccc(Cl)cc3)c2c1.NC=O.Nc1ccc(F)cc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2ccc(F)cc12
InChIInChI=1S/C15H11ClFN3.C8H4ClFN2.C8H5FN2O.C7H6FNO2.C2H7N.CH3NO.4CH4.Cl2OS/c16-11-3-1-10(2-4-11)8-18-15-13-7-12(17)5-6-14(13)19-9-20-15;9-8-6-3-5(10)1-2-7(6)11-4-12-8;9-5-1-2-7-6(3-5)8(12)11-4-10-7;8-4-1-2-6(9)5(3-4)7(10)11;1-2-3;2-1-3;;;;;1-4(2)3/h1-7,9H,8H2,(H,18,19,20);1-4H;1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);2-3H2,1H3;1H,(H2,2,3);4*1H4;
InChIKeyUFUILDRIUOKIQT-UHFFFAOYSA-N
XLogP11.28
TPSA258.84 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001062.85
LogP ≤ 511.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride with MolForge

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Related Compounds

4-[2-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]ethyl]benzoic acid
CID 118916085
4-[[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoic acid
CID 118916131
3-[2-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
CID 118916204
2-[[7-Chloro-2-[6-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]amino]benzoic acid
CID 71180379
4-[1-[3-[(4-Chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
CID 140638499
4-[[3-[[4-Chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638526
4-[[3-[(4-Chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638577
4-[[3-[(4-Chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638656
4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-N-methylpyridine-3-carboxamide;[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]methanol;2-N-[3-(dimethylamino)propyl]-4-N-[2-(2-fluorophenyl)quinolin-4-yl]pyridine-2,4-diamine;2-N-[2-[2-fluoro-5-(trifluoromethyl)phenyl]quinolin-4-yl]-1,3,5-triazine-2,4-diamine
CID 158326638
2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid
CID 159809108
2-aminobenzoic acid;4-chloro-2-(trifluoromethyl)quinazoline;2-(trifluoromethyl)-3H-quinazolin-4-one
CID 159931901
2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline
CID 157118531

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride?
The IUPAC name of 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride (CID 161080072) is 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride.
What is the SMILES notation for 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride?
The canonical SMILES for 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride is C.C.C.C.CCN.Fc1ccc2ncnc(Cl)c2c1.Fc1ccc2ncnc(NCc3ccc(Cl)cc3)c2c1.NC=O.Nc1ccc(F)cc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2ccc(F)cc12.
What is the InChIKey of 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride?
The InChIKey is UFUILDRIUOKIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3.C8H4ClFN2.C8H5FN2O.C7H6FNO2.C2H7N.CH3NO.4CH4.Cl2OS/c16-11-3-1-10(2-4-11)8-18-15-13-7-12(17)5-6-14(13)19-9-20-15;9-8-6-3-5(10)1-2-7(6)11-4-12-8;9-5-1-2-7-6(3-5)8(12)11-4-10-7;8-4-1-2-6(9)5(3-4)7(10)11;1-2-3;2-1-3;;;;;1-4(2)3/h1-7,9H,8H2,(H,18,19,20);1-4H;1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);2-3H2,1H3;1H,(H2,2,3);4*1H4;.
What are the key properties of 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride?
2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride has a molecular weight of 1062.85 g/mol, XLogP of 11.28, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride is sourced from PubChem (CID 161080072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).