4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride

C83H100Cl6F12N24O16S2 — CID 158535768

About 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride

4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 158535768) has the molecular formula C83H100Cl6F12N24O16S2 and a molecular weight of 2200.73 g/mol. Its IUPAC name is 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 158535768
• Molecular Formula: C83H100Cl6F12N24O16S2
• Molecular Weight: 2200.73 g/mol
• Exact Mass: 2196.55
• IUPAC Name: 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN.CNC(=O)c1ccc(N)cc1.CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.Cl.ClCCl.FC(F)(F)c1cnc(Cl)nc1Cl.O=C(O)C(F)(F)F.[2H]C([2H])([2H])N(c1nccnc1CN)S(C)(=O)=O.[2H]C([2H])([2H])N(c1nccnc1CNc1nc(Nc2ccc(C(=O)NC)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C20H21F3N8O3S.C13H10ClF3N4O.C13H18N2O3.C12H15NO4.C8H10N2O.C7H12N4O2S.C5HCl2F3N2.C2HF3O2.CH2Cl2.CH5N.CH4.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;1-18-11(22)7-2-4-8(5-3-7)20-12-19-6-9(10(14)21-12)13(15,16)17;1-13(2,3)18-12(17)15-10-7-5-9(6-8-10)11(16)14-4;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-10-8(11)6-2-4-7(9)5-3-6;1-11(14(2,12)13)7-6(5-8)9-3-4-10-7;6-3-2(5(8,9)10)1-11-4(7)12-3;3-2(4,5)1(6)7;2-1-3;1-2;;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);2-6H,1H3,(H,18,22)(H,19,20,21);5-8H,1-4H3,(H,14,16)(H,15,17);4-7H,1-3H3,(H,13,16)(H,14,15);2-5H,9H2,1H3,(H,10,11);3-4H,5,8H2,1-2H3;1H;(H,6,7);1H2;2H2,1H3;1H4;1H/i2D3;;;;;1D3
• InChIKey: ASQYLTRXIJHRKY-BUDPYXGMSA-N
• XLogP: 16.22
• TPSA: 585.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.73
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride?

The IUPAC name of 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride (CID 158535768) is 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride.

What is the SMILES notation for 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride?

The canonical SMILES for 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride is C.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN.CNC(=O)c1ccc(N)cc1.CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.Cl.ClCCl.FC(F)(F)c1cnc(Cl)nc1Cl.O=C(O)C(F)(F)F.[2H]C([2H])([2H])N(c1nccnc1CN)S(C)(=O)=O.[2H]C([2H])([2H])N(c1nccnc1CNc1nc(Nc2ccc(C(=O)NC)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride?

The InChIKey is ASQYLTRXIJHRKY-BUDPYXGMSA-N. The full InChI is InChI=1S/C20H21F3N8O3S.C13H10ClF3N4O.C13H18N2O3.C12H15NO4.C8H10N2O.C7H12N4O2S.C5HCl2F3N2.C2HF3O2.CH2Cl2.CH5N.CH4.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;1-18-11(22)7-2-4-8(5-3-7)20-12-19-6-9(10(14)21-12)13(15,16)17;1-13(2,3)18-12(17)15-10-7-5-9(6-8-10)11(16)14-4;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-10-8(11)6-2-4-7(9)5-3-6;1-11(14(2,12)13)7-6(5-8)9-3-4-10-7;6-3-2(5(8,9)10)1-11-4(7)12-3;3-2(4,5)1(6)7;2-1-3;1-2;;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);2-6H,1H3,(H,18,22)(H,19,20,21);5-8H,1-4H3,(H,14,16)(H,15,17);4-7H,1-3H3,(H,13,16)(H,14,15);2-5H,9H2,1H3,(H,10,11);3-4H,5,8H2,1-2H3;1H;(H,6,7);1H2;2H2,1H3;1H4;1H/i2D3;;;;;1D3;;;;;;.

What are the key properties of 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride?

4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 2200.73 g/mol, XLogP of 16.22, 21 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 158535768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).