3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride

C44H63ClN8O8S — CID 159647998

About 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride

3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride (PubChem CID 159647998) has the molecular formula C44H63ClN8O8S and a molecular weight of 899.56 g/mol. Its IUPAC name is 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride
• PubChem CID: 159647998
• Molecular Formula: C44H63ClN8O8S
• Molecular Weight: 899.56 g/mol
• Exact Mass: 898.42
• IUPAC Name: 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride
• SMILES: COC(=O)CC(CCC1CCNCC1)c1cccnc1.CSC1=NCCCN1C(=O)OC(C)(C)C.Cl.Nc1cccc(C(=O)O)c1.O=C(O)c1cccc(NC2=NCCCN2)c1
• InChI: InChI=1S/C16H24N2O2.C11H13N3O2.C10H18N2O2S.C7H7NO2.ClH/c1-20-16(19)11-14(15-3-2-8-18-12-15)5-4-13-6-9-17-10-7-13;15-10(16)8-3-1-4-9(7-8)14-11-12-5-2-6-13-11;1-10(2,3)14-9(13)12-7-5-6-11-8(12)15-4;8-6-3-1-2-5(4-6)7(9)10;/h2-3,8,12-14,17H,4-7,9-11H2,1H3;1,3-4,7H,2,5-6H2,(H,15,16)(H2,12,13,14);5-7H2,1-4H3;1-4H,8H2,(H,9,10);1H
• InChIKey: SFTZPSSESLQMQC-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 230.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.56
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride?

The IUPAC name of 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride (CID 159647998) is 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride.

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

The canonical SMILES for 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride is COC(=O)CC(CCC1CCNCC1)c1cccnc1.CSC1=NCCCN1C(=O)OC(C)(C)C.Cl.Nc1cccc(C(=O)O)c1.O=C(O)c1cccc(NC2=NCCCN2)c1.

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

The InChIKey is SFTZPSSESLQMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.C11H13N3O2.C10H18N2O2S.C7H7NO2.ClH/c1-20-16(19)11-14(15-3-2-8-18-12-15)5-4-13-6-9-17-10-7-13;15-10(16)8-3-1-4-9(7-8)14-11-12-5-2-6-13-11;1-10(2,3)14-9(13)12-7-5-6-11-8(12)15-4;8-6-3-1-2-5(4-6)7(9)10;/h2-3,8,12-14,17H,4-7,9-11H2,1H3;1,3-4,7H,2,5-6H2,(H,15,16)(H2,12,13,14);5-7H2,1-4H3;1-4H,8H2,(H,9,10);1H.

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

3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride has a molecular weight of 899.56 g/mol, XLogP of 7.39, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;methyl 5-piperidin-4-yl-3-pyridin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 159647998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).