2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid

C136H126ClN35O9 — CID 159457302

About 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid

2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid (PubChem CID 159457302) has the molecular formula C136H126ClN35O9 and a molecular weight of 2430.19 g/mol. Its IUPAC name is 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid
• PubChem CID: 159457302
• Molecular Formula: C136H126ClN35O9
• Molecular Weight: 2430.19 g/mol
• Exact Mass: 2428.02
• IUPAC Name: 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid
• SMILES: CC(=N/C(N)=N/c1ccc2ccccc2n1)c1ccccc1C(=O)O.CC(=NC(N)=Nc1nc(C)c2cc(C)ccc2n1)c1ccccc1C(=O)O.CC(=NC(N)=Nc1nc(C)c2cc(C)ccc2n1)c1ccccc1O.Cc1ccc2nc(N/C(N)=N/C(c3ccccc3)c3ccccc3C(=O)O)nc(C)c2c1.Cc1ccc2nc(N=C(N)N=Cc3cccc(Cl)c3O)nc(C)c2c1.Cc1ccc2nc(N=C(N)N=Cc3ccccc3O)nc(C)c2c1.Cc1ccc2nc(N=C(N)N=Cc3ccccn3)nc(C)c2c1
• InChI: InChI=1S/C25H23N5O2.C20H19N5O2.C19H19N5O.C19H16N4O2.C18H16ClN5O.C18H17N5O.C17H16N6/c1-15-12-13-21-20(14-15)16(2)27-25(28-21)30-24(26)29-22(17-8-4-3-5-9-17)18-10-6-7-11-19(18)23(31)32;1-11-8-9-17-16(10-11)13(3)23-20(24-17)25-19(21)22-12(2)14-6-4-5-7-15(14)18(26)27;1-11-8-9-16-15(10-11)13(3)22-19(23-16)24-18(20)21-12(2)14-6-4-5-7-17(14)25;1-12(14-7-3-4-8-15(14)18(24)25)21-19(20)23-17-11-10-13-6-2-5-9-16(13)22-17;1-10-6-7-15-13(8-10)11(2)22-18(23-15)24-17(20)21-9-12-4-3-5-14(19)16(12)25;1-11-7-8-15-14(9-11)12(2)21-18(22-15)23-17(19)20-10-13-5-3-4-6-16(13)24;1-11-6-7-15-14(9-11)12(2)21-17(22-15)23-16(18)20-10-13-5-3-4-8-19-13/h3-14,22H,1-2H3,(H,31,32)(H3,26,27,28,29,30);4-10H,1-3H3,(H,26,27)(H2,21,23,24,25);4-10,25H,1-3H3,(H2,20,22,23,24);2-11H,1H3,(H,24,25)(H2,20,22,23);3-9,25H,1-2H3,(H2,20,22,23,24);3-10,24H,1-2H3,(H2,19,21,22,23);3-10H,1-2H3,(H2,18,21,22,23)
• InChIKey: LUDKWFLRVUHORT-UHFFFAOYSA-N
• XLogP: 24.05
• TPSA: 707.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.19
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid?

The IUPAC name of 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid (CID 159457302) is 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid.

What is the SMILES notation for 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid?

The canonical SMILES for 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid is CC(=N/C(N)=N/c1ccc2ccccc2n1)c1ccccc1C(=O)O.CC(=NC(N)=Nc1nc(C)c2cc(C)ccc2n1)c1ccccc1C(=O)O.CC(=NC(N)=Nc1nc(C)c2cc(C)ccc2n1)c1ccccc1O.Cc1ccc2nc(N/C(N)=N/C(c3ccccc3)c3ccccc3C(=O)O)nc(C)c2c1.Cc1ccc2nc(N=C(N)N=Cc3cccc(Cl)c3O)nc(C)c2c1.Cc1ccc2nc(N=C(N)N=Cc3ccccc3O)nc(C)c2c1.Cc1ccc2nc(N=C(N)N=Cc3ccccn3)nc(C)c2c1.

What is the InChIKey of 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid?

The InChIKey is LUDKWFLRVUHORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2.C20H19N5O2.C19H19N5O.C19H16N4O2.C18H16ClN5O.C18H17N5O.C17H16N6/c1-15-12-13-21-20(14-15)16(2)27-25(28-21)30-24(26)29-22(17-8-4-3-5-9-17)18-10-6-7-11-19(18)23(31)32;1-11-8-9-17-16(10-11)13(3)23-20(24-17)25-19(21)22-12(2)14-6-4-5-7-15(14)18(26)27;1-11-8-9-16-15(10-11)13(3)22-19(23-16)24-18(20)21-12(2)14-6-4-5-7-17(14)25;1-12(14-7-3-4-8-15(14)18(24)25)21-19(20)23-17-11-10-13-6-2-5-9-16(13)22-17;1-10-6-7-15-13(8-10)11(2)22-18(23-15)24-17(20)21-9-12-4-3-5-14(19)16(12)25;1-11-7-8-15-14(9-11)12(2)21-18(22-15)23-17(19)20-10-13-5-3-4-6-16(13)24;1-11-6-7-15-14(9-11)12(2)21-17(22-15)23-16(18)20-10-13-5-3-4-8-19-13/h3-14,22H,1-2H3,(H,31,32)(H3,26,27,28,29,30);4-10H,1-3H3,(H,26,27)(H2,21,23,24,25);4-10,25H,1-3H3,(H2,20,22,23,24);2-11H,1H3,(H,24,25)(H2,20,22,23);3-9,25H,1-2H3,(H2,20,22,23,24);3-10,24H,1-2H3,(H2,19,21,22,23);3-10H,1-2H3,(H2,18,21,22,23).

What are the key properties of 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid?

2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid has a molecular weight of 2430.19 g/mol, XLogP of 24.05, 19 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]-phenylmethyl]benzoic acid;1-[(3-chloro-2-hydroxyphenyl)methylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine;2-[N-[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid;2-(4,6-dimethylquinazolin-2-yl)-1-[1-(2-hydroxyphenyl)ethylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-[(2-hydroxyphenyl)methylidene]guanidine;2-(4,6-dimethylquinazolin-2-yl)-1-(pyridin-2-ylmethylidene)guanidine;2-[C-methyl-N-(N'-quinolin-2-ylcarbamimidoyl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 159457302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).