3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide

C82H75ClF3N23O10 — CID 158060307

About 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide

3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 158060307) has the molecular formula C82H75ClF3N23O10 and a molecular weight of 1635.10 g/mol. Its IUPAC name is 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 158060307
• Molecular Formula: C82H75ClF3N23O10
• Molecular Weight: 1635.10 g/mol
• Exact Mass: 1633.57
• IUPAC Name: 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide
• SMILES: CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(C(N)=O)c2)n1.CN(c1ccc(N)cc1)c1ccnc(Nc2cccc(C(N)=O)c2)n1.CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Cl)n1.CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Nc2cccc(C(N)=O)c2)n1.NC(=O)c1cccc(N)c1
• InChI: InChI=1S/C28H24F3N5O3.C18H16N6O3.C18H18N6O.C11H9ClN4O2.C7H8N2O/c1-36(25-13-14-33-27(35-25)34-21-4-2-3-20(17-21)26(32)38)22-9-5-18(6-10-22)15-23(37)16-19-7-11-24(12-8-19)39-28(29,30)31;1-23(14-5-7-15(8-6-14)24(26)27)16-9-10-20-18(22-16)21-13-4-2-3-12(11-13)17(19)25;1-24(15-7-5-13(19)6-8-15)16-9-10-21-18(23-16)22-14-4-2-3-12(11-14)17(20)25;1-15(10-6-7-13-11(12)14-10)8-2-4-9(5-3-8)16(17)18;8-6-3-1-2-5(4-6)7(9)10/h2-14,17H,15-16H2,1H3,(H2,32,38)(H,33,34,35);2-11H,1H3,(H2,19,25)(H,20,21,22);2-11H,19H2,1H3,(H2,20,25)(H,21,22,23);2-7H,1H3;1-4H,8H2,(H2,9,10)
• InChIKey: FKODEIAHBFQBSA-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 489.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1635.10
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide (CID 158060307) is 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(C(N)=O)c2)n1.CN(c1ccc(N)cc1)c1ccnc(Nc2cccc(C(N)=O)c2)n1.CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Cl)n1.CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Nc2cccc(C(N)=O)c2)n1.NC(=O)c1cccc(N)c1.

What is the InChIKey of 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide?

The InChIKey is FKODEIAHBFQBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3.C18H16N6O3.C18H18N6O.C11H9ClN4O2.C7H8N2O/c1-36(25-13-14-33-27(35-25)34-21-4-2-3-20(17-21)26(32)38)22-9-5-18(6-10-22)15-23(37)16-19-7-11-24(12-8-19)39-28(29,30)31;1-23(14-5-7-15(8-6-14)24(26)27)16-9-10-20-18(22-16)21-13-4-2-3-12(11-13)17(19)25;1-24(15-7-5-13(19)6-8-15)16-9-10-21-18(23-16)22-14-4-2-3-12(11-14)17(20)25;1-15(10-6-7-13-11(12)14-10)8-2-4-9(5-3-8)16(17)18;8-6-3-1-2-5(4-6)7(9)10/h2-14,17H,15-16H2,1H3,(H2,32,38)(H,33,34,35);2-11H,1H3,(H2,19,25)(H,20,21,22);2-11H,19H2,1H3,(H2,20,25)(H,21,22,23);2-7H,1H3;1-4H,8H2,(H2,9,10).

What are the key properties of 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide?

3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1635.10 g/mol, XLogP of 14.18, 25 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzamide;3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]benzamide;2-chloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;3-[[4-(N-methyl-4-nitroanilino)pyrimidin-2-yl]amino]benzamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158060307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).