Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride

C₄₃H₄₂Cl₄F₂K₂N₆O₇ — CID 159941621

About Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride

Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride (PubChem CID 159941621) has the molecular formula C₄₃H₄₂Cl₄F₂K₂N₆O₇ and a molecular weight of 1012.85 g/mol. Its IUPAC name is dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride
• PubChem CID: 159941621
• Molecular Formula: C₄₃H₄₂Cl₄F₂K₂N₆O₇
• Molecular Weight: 1012.85 g/mol
• Exact Mass: 1010.11
• IUPAC Name: dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride
• SMILES: COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1.Cl.O=CO[O-].OC1CNC1.[H-].[K+].[K+]
• InChI: InChI=1S/C21H19ClFN3O2.C18H13Cl2FN2O.C3H7NO.CH2O3.ClH.2K.H/c1-28-18-6-5-15(20(23)19(18)14-3-2-4-16(22)8-14)7-13-9-24-21(25-10-13)26-11-17(27)12-26;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;5-3-1-4-2-3;2-1-4-3;;;;/h2-6,8-10,17,27H,7,11-12H2,1H3;2-6,8-10H,7H2,1H3;3-5H,1-2H2;1,3H;1H;;;/q;;;;;2*+1;-1/p-1
• InChIKey: CLROCQSIYHVFCS-UHFFFAOYSA-M
• XLogP: 0.83
• TPSA: 175.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.85
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride?

The IUPAC name of Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride (CID 159941621) is dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride.

What is the SMILES notation for Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride?

The canonical SMILES for Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride is COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1.Cl.O=CO[O-].OC1CNC1.[H-].[K+].[K+].

What is the InChIKey of Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride?

The InChIKey is CLROCQSIYHVFCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClFN3O2.C18H13Cl2FN2O.C3H7NO.CH2O3.ClH.2K.H/c1-28-18-6-5-15(20(23)19(18)14-3-2-4-16(22)8-14)7-13-9-24-21(25-10-13)26-11-17(27)12-26;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;5-3-1-4-2-3;2-1-4-3;;;;/h2-6,8-10,17,27H,7,11-12H2,1H3;2-6,8-10H,7H2,1H3;3-5H,1-2H2;1,3H;1H;;;/q;;;;;2*+1;-1/p-1.

What are the key properties of Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride?

Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride has a molecular weight of 1012.85 g/mol, XLogP of 0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Dipotassium;azetidin-3-ol;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol;hydride;oxido formate;hydrochloride is sourced from PubChem (CID 159941621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159941621 — identifiers, structure, computed properties (public domain)

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