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

C82H108ClN19O16S — CID 162238198

IUPAC3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
SMILESCOC(=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(CC2=NCC(O)CN2)c1.[H]/N=N/N=NCl
InChIInChI=1S/C27H35N5O4.C26H33N5O4.C12H14N2O3.C10H18N2O3S.C7H7NO2.ClHN4/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;15-10-6-13-11(14-7-10)5-8-2-1-3-9(4-8)12(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;1-3-5-4-2/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);1-4,10,15H,5-7H2,(H,13,14)(H,16,17);7,13H,5-6H2,1-4H3;1-4H,8H2,(H,9,10);2H/b;;;;;4-2+,5-3?
InChIKeyZWIQRXWHXIGRHL-IRMAOKAISA-N
MW1683.40 g/mol
LogP9.61
Rot. Bonds21

About 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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 162238198) has the molecular formula C82H108ClN19O16S and a molecular weight of 1683.40 g/mol. Its IUPAC name is 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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 Name3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
PubChem CID162238198
Molecular FormulaC82H108ClN19O16S
Molecular Weight1683.40 g/mol
Exact Mass1681.76
IUPAC Name3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
SMILESCOC(=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(CC2=NCC(O)CN2)c1.[H]/N=N/N=NCl
InChIInChI=1S/C27H35N5O4.C26H33N5O4.C12H14N2O3.C10H18N2O3S.C7H7NO2.ClHN4/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;15-10-6-13-11(14-7-10)5-8-2-1-3-9(4-8)12(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;1-3-5-4-2/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);1-4,10,15H,5-7H2,(H,13,14)(H,16,17);7,13H,5-6H2,1-4H3;1-4H,8H2,(H,9,10);2H/b;;;;;4-2+,5-3?
InChIKeyZWIQRXWHXIGRHL-IRMAOKAISA-N
XLogP9.61
TPSA511.60 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001683.40
LogP ≤ 59.61
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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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;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate (CID 162238198) is 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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(CC2=NCC(O)CN2)c1.[H]/N=N/N=NCl.
What is the InChIKey of 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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 ZWIQRXWHXIGRHL-IRMAOKAISA-N. The full InChI is InChI=1S/C27H35N5O4.C26H33N5O4.C12H14N2O3.C10H18N2O3S.C7H7NO2.ClHN4/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;15-10-6-13-11(14-7-10)5-8-2-1-3-9(4-8)12(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;1-3-5-4-2/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);1-4,10,15H,5-7H2,(H,13,14)(H,16,17);7,13H,5-6H2,1-4H3;1-4H,8H2,(H,9,10);2H/b;;;;;4-2+,5-3?.
What are the key properties of 3-aminobenzoic acid;tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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 1683.40 g/mol, XLogP of 9.61, 21 rotatable bonds, 14 hydrogen bond donors, and 28 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;chloro(diazenyl)diazene;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid;3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic 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 162238198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).