3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate

C81H106N16O16S — CID 161149428

About 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate

3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate (PubChem CID 161149428) has the molecular formula C81H106N16O16S and a molecular weight of 1591.90 g/mol. Its IUPAC name is 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate.

Molecular Properties

• Compound Name: 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
• PubChem CID: 161149428
• Molecular Formula: C81H106N16O16S
• Molecular Weight: 1591.90 g/mol
• Exact Mass: 1590.77
• IUPAC Name: 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
• SMILES: COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1.CSC1=NCC(O)CN1C(=O)OC(C)(C)C.Nc1cccc(C(=O)O)c1.O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1.O=C(O)c1cccc(NC2=NCC(O)CN2)c1
• InChI: InChI=1S/C27H35N5O4.C26H33N5O4.C11H13N3O3.C10H18N2O3S.C7H7NO2/c1-36-25(34)15-20(22-5-3-11-28-16-22)8-7-19-9-12-32(13-10-19)26(35)21-4-2-6-23(14-21)31-27-29-17-24(33)18-30-27;32-23-16-28-26(29-17-23)30-22-5-1-3-20(13-22)25(35)31-11-8-18(9-12-31)6-7-19(14-24(33)34)21-4-2-10-27-15-21;15-9-5-12-11(13-6-9)14-8-3-1-2-7(4-8)10(16)17;1-10(2,3)15-9(14)12-6-7(13)5-11-8(12)16-4;8-6-3-1-2-5(4-6)7(9)10/h2-6,11,14,16,19-20,24,33H,7-10,12-13,15,17-18H2,1H3,(H2,29,30,31);1-5,10,13,15,18-19,23,32H,6-9,11-12,14,16-17H2,(H,33,34)(H2,28,29,30);1-4,9,15H,5-6H2,(H,16,17)(H2,12,13,14);7,13H,5-6H2,1-4H3;1-4H,8H2,(H,9,10)
• InChIKey: UOMAYEXNGRCPLJ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 462.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1591.90
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?

The IUPAC name of 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate (CID 161149428) is 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate.

What is the SMILES notation for 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?

The canonical SMILES for 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate is COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1.CSC1=NCC(O)CN1C(=O)OC(C)(C)C.Nc1cccc(C(=O)O)c1.O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1.O=C(O)c1cccc(NC2=NCC(O)CN2)c1.

What is the InChIKey of 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?

The InChIKey is UOMAYEXNGRCPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4.C26H33N5O4.C11H13N3O3.C10H18N2O3S.C7H7NO2/c1-36-25(34)15-20(22-5-3-11-28-16-22)8-7-19-9-12-32(13-10-19)26(35)21-4-2-6-23(14-21)31-27-29-17-24(33)18-30-27;32-23-16-28-26(29-17-23)30-22-5-1-3-20(13-22)25(35)31-11-8-18(9-12-31)6-7-19(14-24(33)34)21-4-2-10-27-15-21;15-9-5-12-11(13-6-9)14-8-3-1-2-7(4-8)10(16)17;1-10(2,3)15-9(14)12-6-7(13)5-11-8(12)16-4;8-6-3-1-2-5(4-6)7(9)10/h2-6,11,14,16,19-20,24,33H,7-10,12-13,15,17-18H2,1H3,(H2,29,30,31);1-5,10,13,15,18-19,23,32H,6-9,11-12,14,16-17H2,(H,33,34)(H2,28,29,30);1-4,9,15H,5-6H2,(H,16,17)(H2,12,13,14);7,13H,5-6H2,1-4H3;1-4H,8H2,(H,9,10).

What are the key properties of 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?

3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate has a molecular weight of 1591.90 g/mol, XLogP of 7.90, 19 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate is sourced from PubChem (CID 161149428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).