2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane

C97H113BCl3I2N27O22 — CID 157357176

About 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane

2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane (PubChem CID 157357176) has the molecular formula C97H113BCl3I2N27O22 and a molecular weight of 2380.12 g/mol. Its IUPAC name is 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane.

Molecular Properties

• Compound Name: 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane
• PubChem CID: 157357176
• Molecular Formula: C97H113BCl3I2N27O22
• Molecular Weight: 2380.12 g/mol
• Exact Mass: 2377.58
• IUPAC Name: 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane
• SMILES: C1CCOC1.Cn1cc(-c2cnc(N)c(-c3nc4ccc(N5CCCOC5=O)cc4[nH]3)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(CC(=O)OCCCCl)ccc1[N+](=O)[O-].Nc1cc(N2CCCOC2=O)ccc1[N+](=O)[O-].Nc1ccc(N2CCCOC2=O)cc1N.Nc1ccc([N+](=O)[O-])c(N)c1.Nc1ncc(I)cc1-c1nc2ccc(N3CCCOC3=O)cc2[nH]1.Nc1ncc(I)cc1C=O.O=C(Cl)OCCCCl
• InChI: InChI=1S/C20H19N7O2.C16H14IN5O2.C11H13ClN2O4.C10H17BN2O2.C10H11N3O4.C10H13N3O2.C6H5IN2O.C6H7N3O2.C4H6Cl2O2.C4H8O/c1-26-11-13(10-23-26)12-7-15(18(21)22-9-12)19-24-16-4-3-14(8-17(16)25-19)27-5-2-6-29-20(27)28;17-9-6-11(14(18)19-8-9)15-20-12-3-2-10(7-13(12)21-15)22-4-1-5-24-16(22)23;12-4-1-5-18-11(15)7-8-2-3-10(14(16)17)9(13)6-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;11-8-6-7(2-3-9(8)13(15)16)12-4-1-5-17-10(12)14;11-8-3-2-7(6-9(8)12)13-4-1-5-15-10(13)14;7-5-1-4(3-10)6(8)9-2-5;7-4-1-2-6(9(10)11)5(8)3-4;5-2-1-3-8-4(6)7;1-2-4-5-3-1/h3-4,7-11H,2,5-6H2,1H3,(H2,21,22)(H,24,25);2-3,6-8H,1,4-5H2,(H2,18,19)(H,20,21);2-3,6H,1,4-5,7,13H2;6-7H,1-5H3;2-3,6H,1,4-5,11H2;2-3,6H,1,4-5,11-12H2;1-3H,(H2,8,9);1-3H,7-8H2;1-3H2;1-4H2
• InChIKey: BIFMUVZEHKCOJW-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 710.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2380.12
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane?

The IUPAC name of 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane (CID 157357176) is 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane.

What is the SMILES notation for 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane?

The canonical SMILES for 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane is C1CCOC1.Cn1cc(-c2cnc(N)c(-c3nc4ccc(N5CCCOC5=O)cc4[nH]3)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(CC(=O)OCCCCl)ccc1[N+](=O)[O-].Nc1cc(N2CCCOC2=O)ccc1[N+](=O)[O-].Nc1ccc(N2CCCOC2=O)cc1N.Nc1ccc([N+](=O)[O-])c(N)c1.Nc1ncc(I)cc1-c1nc2ccc(N3CCCOC3=O)cc2[nH]1.Nc1ncc(I)cc1C=O.O=C(Cl)OCCCCl.

What is the InChIKey of 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane?

The InChIKey is BIFMUVZEHKCOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2.C16H14IN5O2.C11H13ClN2O4.C10H17BN2O2.C10H11N3O4.C10H13N3O2.C6H5IN2O.C6H7N3O2.C4H6Cl2O2.C4H8O/c1-26-11-13(10-23-26)12-7-15(18(21)22-9-12)19-24-16-4-3-14(8-17(16)25-19)27-5-2-6-29-20(27)28;17-9-6-11(14(18)19-8-9)15-20-12-3-2-10(7-13(12)21-15)22-4-1-5-24-16(22)23;12-4-1-5-18-11(15)7-8-2-3-10(14(16)17)9(13)6-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;11-8-6-7(2-3-9(8)13(15)16)12-4-1-5-17-10(12)14;11-8-3-2-7(6-9(8)12)13-4-1-5-15-10(13)14;7-5-1-4(3-10)6(8)9-2-5;7-4-1-2-6(9(10)11)5(8)3-4;5-2-1-3-8-4(6)7;1-2-4-5-3-1/h3-4,7-11H,2,5-6H2,1H3,(H2,21,22)(H,24,25);2-3,6-8H,1,4-5H2,(H2,18,19)(H,20,21);2-3,6H,1,4-5,7,13H2;6-7H,1-5H3;2-3,6H,1,4-5,11H2;2-3,6H,1,4-5,11-12H2;1-3H,(H2,8,9);1-3H,7-8H2;1-3H2;1-4H2.

What are the key properties of 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane?

2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane has a molecular weight of 2380.12 g/mol, XLogP of 16.07, 20 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-iodopyridine-3-carbaldehyde;3-[2-(2-amino-5-iodo-3-pyridinyl)-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]-1,3-oxazinan-2-one;3-(3-amino-4-nitrophenyl)-1,3-oxazinan-2-one;3-chloropropyl 2-(3-amino-4-nitrophenyl)acetate;3-chloropropyl carbonochloridate;3-(3,4-diaminophenyl)-1,3-oxazinan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-nitrobenzene-1,3-diamine;oxolane is sourced from PubChem (CID 157357176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).