2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C88H102N15O17Si+ — CID 160886041

About 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate

2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 160886041) has the molecular formula C88H102N15O17Si+ and a molecular weight of 1669.96 g/mol. Its IUPAC name is 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
• PubChem CID: 160886041
• Molecular Formula: C88H102N15O17Si+
• Molecular Weight: 1669.96 g/mol
• Exact Mass: 1668.73
• IUPAC Name: 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
• SMILES: COC(=O)C1=CCN(C(=O)OCC[Si](C)(C)C)CC1.COC(=O)C1=CCN(Cc2ccccc2)CC1.COC(=O)C1=CCNCC1.COC(=O)c1cc[n+](Cc2ccccc2)cc1.O=C(O)C1=CCN(C(=O)Cc2nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o2)CC1.O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1
• InChI: InChI=1S/C23H22N6O4.C17H15N5O3.C14H17NO2.C14H14NO2.C13H23NO4Si.C7H11NO2/c30-20(29-7-5-14(6-8-29)22(31)32)11-19-27-28-21(33-19)17-12-24-23(25-13-17)26-18-9-15-3-1-2-4-16(15)10-18;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;2*1-17-14(16)13-7-9-15(10-8-13)11-12-5-3-2-4-6-12;1-17-12(15)11-5-7-14(8-6-11)13(16)18-9-10-19(2,3)4;1-10-7(9)6-2-4-8-5-3-6/h1-5,12-13,18H,6-11H2,(H,31,32)(H,24,25,26);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);2-7H,8-11H2,1H3;2-10H,11H2,1H3;5H,6-10H2,1-4H3;2,8H,3-5H2,1H3/q;;;+1
• InChIKey: SNQLYPOUWUSNFA-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 402.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.96
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?

The IUPAC name of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 160886041) is 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

What is the SMILES notation for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?

The canonical SMILES for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate is COC(=O)C1=CCN(C(=O)OCC[Si](C)(C)C)CC1.COC(=O)C1=CCN(Cc2ccccc2)CC1.COC(=O)C1=CCNCC1.COC(=O)c1cc[n+](Cc2ccccc2)cc1.O=C(O)C1=CCN(C(=O)Cc2nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o2)CC1.O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1.

What is the InChIKey of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?

The InChIKey is SNQLYPOUWUSNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4.C17H15N5O3.C14H17NO2.C14H14NO2.C13H23NO4Si.C7H11NO2/c30-20(29-7-5-14(6-8-29)22(31)32)11-19-27-28-21(33-19)17-12-24-23(25-13-17)26-18-9-15-3-1-2-4-16(15)10-18;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;2*1-17-14(16)13-7-9-15(10-8-13)11-12-5-3-2-4-6-12;1-17-12(15)11-5-7-14(8-6-11)13(16)18-9-10-19(2,3)4;1-10-7(9)6-2-4-8-5-3-6/h1-5,12-13,18H,6-11H2,(H,31,32)(H,24,25,26);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);2-7H,8-11H2,1H3;2-10H,11H2,1H3;5H,6-10H2,1-4H3;2,8H,3-5H2,1H3/q;;;+1;;.

What are the key properties of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?

2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 1669.96 g/mol, XLogP of 9.77, 22 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate;methyl 1-benzylpyridin-1-ium-4-carboxylate;methyl 1,2,3,6-tetrahydropyridine-4-carboxylate;4-O-methyl 1-O-(2-trimethylsilylethyl) 3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 160886041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).