benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine

C76H87Cl4N14O8PS2 — CID 165004709

IUPACbenzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine
SMILESC.COC(=O)c1cc(C)c(C)cc1N.Cc1cc2nc(-c3ccccc3)[nH]c(=O)c2cc1C.Cc1cc2nc(-c3ccccc3)nc(Cl)c2cc1C.Cc1cc2nc(-c3ccccc3)nc(N3CC(CCNS(N)(=O)=O)C3)c2cc1C.N#Cc1ccccc1.NS(=O)(=O)NCCC1CNC1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C21H25N5O2S.C16H13ClN2.C16H14N2O.C10H13NO2.C7H5N.C5H13N3O2S.CH4.Cl3OP/c1-14-10-18-19(11-15(14)2)24-20(17-6-4-3-5-7-17)25-21(18)26-12-16(13-26)8-9-23-29(22,27)28;1-10-8-13-14(9-11(10)2)18-16(19-15(13)17)12-6-4-3-5-7-12;1-10-8-13-14(9-11(10)2)17-15(18-16(13)19)12-6-4-3-5-7-12;1-6-4-8(10(12)13-3)9(11)5-7(6)2;8-6-7-4-2-1-3-5-7;6-11(9,10)8-2-1-5-3-7-4-5;;1-5(2,3)4/h3-7,10-11,16,23H,8-9,12-13H2,1-2H3,(H2,22,27,28);3-9H,1-2H3;3-9H,1-2H3,(H,17,18,19);4-5H,11H2,1-3H3;1-5H;5,7-8H,1-4H2,(H2,6,9,10);1H4;
InChIKeyIUAKCTRFMFMYOW-UHFFFAOYSA-N
MW1561.54 g/mol
LogP15.37
Rot. Bonds13

About benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine

benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine (PubChem CID 165004709) has the molecular formula C76H87Cl4N14O8PS2 and a molecular weight of 1561.54 g/mol. Its IUPAC name is benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine.

Molecular Properties

Compound Namebenzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine
PubChem CID165004709
Molecular FormulaC76H87Cl4N14O8PS2
Molecular Weight1561.54 g/mol
Exact Mass1558.48
IUPAC Namebenzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine
SMILESC.COC(=O)c1cc(C)c(C)cc1N.Cc1cc2nc(-c3ccccc3)[nH]c(=O)c2cc1C.Cc1cc2nc(-c3ccccc3)nc(Cl)c2cc1C.Cc1cc2nc(-c3ccccc3)nc(N3CC(CCNS(N)(=O)=O)C3)c2cc1C.N#Cc1ccccc1.NS(=O)(=O)NCCC1CNC1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C21H25N5O2S.C16H13ClN2.C16H14N2O.C10H13NO2.C7H5N.C5H13N3O2S.CH4.Cl3OP/c1-14-10-18-19(11-15(14)2)24-20(17-6-4-3-5-7-17)25-21(18)26-12-16(13-26)8-9-23-29(22,27)28;1-10-8-13-14(9-11(10)2)18-16(19-15(13)17)12-6-4-3-5-7-12;1-10-8-13-14(9-11(10)2)17-15(18-16(13)19)12-6-4-3-5-7-12;1-6-4-8(10(12)13-3)9(11)5-7(6)2;8-6-7-4-2-1-3-5-7;6-11(9,10)8-2-1-5-3-7-4-5;;1-5(2,3)4/h3-7,10-11,16,23H,8-9,12-13H2,1-2H3,(H2,22,27,28);3-9H,1-2H3;3-9H,1-2H3,(H,17,18,19);4-5H,11H2,1-3H3;1-5H;5,7-8H,1-4H2,(H2,6,9,10);1H4;
InChIKeyIUAKCTRFMFMYOW-UHFFFAOYSA-N
XLogP15.37
TPSA350.14 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001561.54
LogP ≤ 515.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine with MolForge

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Related Compounds

tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride
CID 165094512
3-aminonaphthalene-2-carboxylic acid;4-chlorobenzaldehyde;4-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazoline;N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine;N',N'-diethylethane-1,2-diamine;2-methyl-3H-benzo[g]quinazolin-4-one
CID 160617837
2,4-Dichloro-5-phenylquinazoline;methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 161607471
4-chloro-7-methyl-2-pyridin-4-ylquinazoline;methyl 2-amino-4-methylbenzoate;7-methyl-2-pyridin-4-yl-3H-quinazolin-4-one;7-methyl-2-pyridin-3-yl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;pyridine-3-carbonitrile;3-[2-(sulfamoylamino)ethyl]azetidine
CID 164963326
4-chloro-2-cyclopropyl-6,7-dimethylquinazoline;cyclopropanecarbonitrile;2-cyclopropyl-6,7-dimethyl-3H-quinazolin-4-one;2-cyclopropyl-6,7-dimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine
CID 164974159
4-chloro-2-(4-fluorophenyl)-6,7-dimethylquinazoline;4-fluorobenzonitrile;2-(4-fluorophenyl)-6,7-dimethyl-3H-quinazolin-4-one;2-(4-fluorophenyl)-6,7-dimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methyl 2-amino-4,5-dimethylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine
CID 164977026
adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165005598
4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-3H-quinazolin-4-one;6,7-dimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methyl 2-amino-5-bromo-4-methylbenzoate;methyl 2-amino-4,5-dimethylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 165041949
sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride
CID 165079823
4-chloro-2-(difluoromethyl)-7-methoxy-6-methylquinazoline;2,2-difluoroacetonitrile;2-(difluoromethyl)-6,7-dimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-(difluoromethyl)-7-methoxy-6-methyl-3H-quinazolin-4-one;methyl 2-amino-4,5-dimethylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165080133
4-chloro-6,7-dimethyl-2-pyridin-4-ylquinazoline;6,7-dimethyl-2-pyridin-4-yl-3H-quinazolin-4-one;6,7-dimethyl-2-pyridin-4-yl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methyl 2-amino-4,5-dimethylbenzoate;pyridine-4-carbonitrile;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165083751
4-chloro-6,7-dimethyl-2-(1-methylpyrazol-4-yl)quinazoline;6,7-dimethyl-2-(1-methylpyrazol-4-yl)-3H-quinazolin-4-one;6,7-dimethyl-2-(1-methylpyrazol-4-yl)-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methyl 2-amino-4,5-dimethylbenzoate;1-methylpyrazole-3-carbonitrile;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165092909

Frequently Asked Questions

What is the IUPAC name of benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine?
The IUPAC name of benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine (CID 165004709) is benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine.
What is the SMILES notation for benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine?
The canonical SMILES for benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine is C.COC(=O)c1cc(C)c(C)cc1N.Cc1cc2nc(-c3ccccc3)[nH]c(=O)c2cc1C.Cc1cc2nc(-c3ccccc3)nc(Cl)c2cc1C.Cc1cc2nc(-c3ccccc3)nc(N3CC(CCNS(N)(=O)=O)C3)c2cc1C.N#Cc1ccccc1.NS(=O)(=O)NCCC1CNC1.O=P(Cl)(Cl)Cl.
What is the InChIKey of benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine?
The InChIKey is IUAKCTRFMFMYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S.C16H13ClN2.C16H14N2O.C10H13NO2.C7H5N.C5H13N3O2S.CH4.Cl3OP/c1-14-10-18-19(11-15(14)2)24-20(17-6-4-3-5-7-17)25-21(18)26-12-16(13-26)8-9-23-29(22,27)28;1-10-8-13-14(9-11(10)2)18-16(19-15(13)17)12-6-4-3-5-7-12;1-10-8-13-14(9-11(10)2)17-15(18-16(13)19)12-6-4-3-5-7-12;1-6-4-8(10(12)13-3)9(11)5-7(6)2;8-6-7-4-2-1-3-5-7;6-11(9,10)8-2-1-5-3-7-4-5;;1-5(2,3)4/h3-7,10-11,16,23H,8-9,12-13H2,1-2H3,(H2,22,27,28);3-9H,1-2H3;3-9H,1-2H3,(H,17,18,19);4-5H,11H2,1-3H3;1-5H;5,7-8H,1-4H2,(H2,6,9,10);1H4;.
What are the key properties of benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine?
benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine has a molecular weight of 1561.54 g/mol, XLogP of 15.37, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;4-chloro-6,7-dimethyl-2-phenylquinazoline;6,7-dimethyl-2-phenyl-3H-quinazolin-4-one;6,7-dimethyl-2-phenyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine is sourced from PubChem (CID 165004709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).