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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate

C85H114N16O16S — CID 157328062

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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate (PubChem CID 157328062) has the molecular formula C85H114N16O16S and a molecular weight of 1648.01 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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
• PubChem CID: 157328062
• Molecular Formula: C85H114N16O16S
• Molecular Weight: 1648.01 g/mol
• Exact Mass: 1646.83
• 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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
• SMILES: COC(=O)CC(CCC1CCN(C(=O)CCc2cccc(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)CCc2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1.O=C(O)c1cccc(NC2=NCC(O)CN2)c1
• InChI: InChI=1S/C29H39N5O4.C28H37N5O4.C11H13N3O3.C10H18N2O3S.C7H7NO2/c1-38-28(37)17-23(24-5-3-13-30-18-24)9-7-21-11-14-34(15-12-21)27(36)10-8-22-4-2-6-25(16-22)33-29-31-19-26(35)20-32-29;34-25-18-30-28(31-19-25)32-24-5-1-3-21(15-24)7-9-26(35)33-13-10-20(11-14-33)6-8-22(16-27(36)37)23-4-2-12-29-17-23;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/h2-6,13,16,18,21,23,26,35H,7-12,14-15,17,19-20H2,1H3,(H2,31,32,33);1-5,12,15,17,20,22,25,34H,6-11,13-14,16,18-19H2,(H,36,37)(H2,30,31,32);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: BEYPZQSYEJMGSS-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 462.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1648.01
LogP ≤ 5	8.54
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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate (CID 157328062) 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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate is COC(=O)CC(CCC1CCN(C(=O)CCc2cccc(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)CCc2cccc(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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?

The InChIKey is BEYPZQSYEJMGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4.C28H37N5O4.C11H13N3O3.C10H18N2O3S.C7H7NO2/c1-38-28(37)17-23(24-5-3-13-30-18-24)9-7-21-11-14-34(15-12-21)27(36)10-8-22-4-2-6-25(16-22)33-29-31-19-26(35)20-32-29;34-25-18-30-28(31-19-25)32-24-5-1-3-21(15-24)7-9-26(35)33-13-10-20(11-14-33)6-8-22(16-27(36)37)23-4-2-12-29-17-23;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/h2-6,13,16,18,21,23,26,35H,7-12,14-15,17,19-20H2,1H3,(H2,31,32,33);1-5,12,15,17,20,22,25,34H,6-11,13-14,16,18-19H2,(H,36,37)(H2,30,31,32);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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate has a molecular weight of 1648.01 g/mol, XLogP of 8.54, 23 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-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;methyl 5-[1-[3-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]propanoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate is sourced from PubChem (CID 157328062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).