sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride

C68H70Cl4N21NaO12 — CID 157492338

About sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride

sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride (PubChem CID 157492338) has the molecular formula C68H70Cl4N21NaO12 and a molecular weight of 1538.24 g/mol. Its IUPAC name is sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride.

Molecular Properties

• Compound Name: sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride
• PubChem CID: 157492338
• Molecular Formula: C68H70Cl4N21NaO12
• Molecular Weight: 1538.24 g/mol
• Exact Mass: 1535.42
• IUPAC Name: sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride
• SMILES: C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CCCO.CCCOCc1cccc(CCl)n1.CCCOCc1cccc(CN=[N+]=[N-])n1.COCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.Cl.ClCc1cccc(CCl)n1.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=[N+]=[N-].[Na+]
• InChI: InChI=1S/C21H18N8O.C13H8N4.C10H14ClNO.C10H14N4O.C7H7Cl2N.C3H8O.4CO2.ClH.N3.Na/c1-30-13-17-7-3-6-16(24-17)11-29-12-20(27-28-29)19-9-18(25-21(23)26-19)15-5-2-4-14(8-15)10-22;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-2-6-13-8-10-5-3-4-9(7-11)12-10;1-2-6-15-8-10-5-3-4-9(13-10)7-12-14-11;8-4-6-2-1-3-7(5-9)10-6;1-2-3-4;4*2-1-3;;1-3-2;/h2-9,12H,11,13H2,1H3,(H2,23,25,26);1,3-7H,(H2,15,16,17);3-5H,2,6-8H2,1H3;3-5H,2,6-8H2,1H3;1-3H,4-5H2;4H,2-3H2,1H3;;;;;1H;;/q;;;;;;;;;;;-1;+1
• InChIKey: RONYUTACQPIYQD-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 525.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.24
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride?

The IUPAC name of sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride (CID 157492338) is sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride.

What is the SMILES notation for sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride?

The canonical SMILES for sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride is C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CCCO.CCCOCc1cccc(CCl)n1.CCCOCc1cccc(CN=[N+]=[N-])n1.COCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.Cl.ClCc1cccc(CCl)n1.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=[N+]=[N-].[Na+].

What is the InChIKey of sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride?

The InChIKey is RONYUTACQPIYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O.C13H8N4.C10H14ClNO.C10H14N4O.C7H7Cl2N.C3H8O.4CO2.ClH.N3.Na/c1-30-13-17-7-3-6-16(24-17)11-29-12-20(27-28-29)19-9-18(25-21(23)26-19)15-5-2-4-14(8-15)10-22;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-2-6-13-8-10-5-3-4-9(7-11)12-10;1-2-6-15-8-10-5-3-4-9(13-10)7-12-14-11;8-4-6-2-1-3-7(5-9)10-6;1-2-3-4;4*2-1-3;;1-3-2;/h2-9,12H,11,13H2,1H3,(H2,23,25,26);1,3-7H,(H2,15,16,17);3-5H,2,6-8H2,1H3;3-5H,2,6-8H2,1H3;1-3H,4-5H2;4H,2-3H2,1H3;;;;;1H;;/q;;;;;;;;;;;-1;+1.

What are the key properties of sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride?

sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride has a molecular weight of 1538.24 g/mol, XLogP of 8.50, 21 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(propoxymethyl)pyridine;2,6-bis(chloromethyl)pyridine;tetrakis(carbon dioxide);2-(chloromethyl)-6-(propoxymethyl)pyridine;propan-1-ol;azide;hydrochloride is sourced from PubChem (CID 157492338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).