4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride

C92H95ClN14O10 — CID 159011168

About 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride

4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride (PubChem CID 159011168) has the molecular formula C92H95ClN14O10 and a molecular weight of 1592.31 g/mol. Its IUPAC name is 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride.

Molecular Properties

• Compound Name: 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride
• PubChem CID: 159011168
• Molecular Formula: C92H95ClN14O10
• Molecular Weight: 1592.31 g/mol
• Exact Mass: 1590.70
• IUPAC Name: 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cc1ccc(CC(=O)c2ccc(N)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(N)cc1Cc1nccc(-c2cccnc2)n1.Cl.Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H30N4O3.C25H22N4O.C17H16N4.C12H15NO4.C7H7NO2.CH4.ClH/c1-20-7-8-21(16-24(20)18-28-32-15-13-26(34-28)23-6-5-14-31-19-23)17-27(35)22-9-11-25(12-10-22)33-29(36)37-30(2,3)4;1-17-4-5-18(14-24(30)19-6-8-22(26)9-7-19)13-21(17)15-25-28-12-10-23(29-25)20-3-2-11-27-16-20;1-12-4-5-15(18)9-14(12)10-17-20-8-6-16(21-17)13-3-2-7-19-11-13;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;8-6-3-1-5(2-4-6)7(9)10;;/h5-16,19H,17-18H2,1-4H3,(H,33,36);2-13,16H,14-15,26H2,1H3;2-9,11H,10,18H2,1H3;4-7H,1-3H3,(H,13,16)(H,14,15);1-4H,8H2,(H,9,10);1H4;1H
• InChIKey: XRQCGZRZNZZNSP-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 379.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.31
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride?

The IUPAC name of 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride (CID 159011168) is 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride.

What is the SMILES notation for 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride?

The canonical SMILES for 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride is C.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cc1ccc(CC(=O)c2ccc(N)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(N)cc1Cc1nccc(-c2cccnc2)n1.Cl.Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride?

The InChIKey is XRQCGZRZNZZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.C25H22N4O.C17H16N4.C12H15NO4.C7H7NO2.CH4.ClH/c1-20-7-8-21(16-24(20)18-28-32-15-13-26(34-28)23-6-5-14-31-19-23)17-27(35)22-9-11-25(12-10-22)33-29(36)37-30(2,3)4;1-17-4-5-18(14-24(30)19-6-8-22(26)9-7-19)13-21(17)15-25-28-12-10-23(29-25)20-3-2-11-27-16-20;1-12-4-5-15(18)9-14(12)10-17-20-8-6-16(21-17)13-3-2-7-19-11-13;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;8-6-3-1-5(2-4-6)7(9)10;;/h5-16,19H,17-18H2,1-4H3,(H,33,36);2-13,16H,14-15,26H2,1H3;2-9,11H,10,18H2,1H3;4-7H,1-3H3,(H,13,16)(H,14,15);1-4H,8H2,(H,9,10);1H4;1H.

What are the key properties of 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride?

4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride has a molecular weight of 1592.31 g/mol, XLogP of 18.43, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzoic acid;1-(4-aminophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;tert-butyl N-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]carbamate;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]aniline;hydrochloride is sourced from PubChem (CID 159011168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).