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;methane;oxido formate;hydrochloride

C44H46Cl4F2K2N6O7 — CID 157323241

IUPACdipotassium;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;methane;oxido formate;hydrochloride
SMILESC.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+]
InChIInChI=1S/C21H19ClFN3O2.C18H13Cl2FN2O.C3H7NO.CH2O3.CH4.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;1H4;1H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyGUCNFFQUWLFJLZ-UHFFFAOYSA-M
MW1028.89 g/mol
LogP1.47
Rot. Bonds10

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;methane;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;methane;oxido formate;hydrochloride (PubChem CID 157323241) has the molecular formula C44H46Cl4F2K2N6O7 and a molecular weight of 1028.89 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;methane;oxido formate;hydrochloride.

Molecular Properties

Compound Namedipotassium;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;methane;oxido formate;hydrochloride
PubChem CID157323241
Molecular FormulaC44H46Cl4F2K2N6O7
Molecular Weight1028.89 g/mol
Exact Mass1026.14
IUPAC Namedipotassium;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;methane;oxido formate;hydrochloride
SMILESC.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+]
InChIInChI=1S/C21H19ClFN3O2.C18H13Cl2FN2O.C3H7NO.CH2O3.CH4.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;1H4;1H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyGUCNFFQUWLFJLZ-UHFFFAOYSA-M
XLogP1.47
TPSA175.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.89
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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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;methane;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;methane;oxido formate;hydrochloride (CID 157323241) 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;methane;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;methane;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;methane;oxido formate;hydrochloride is C.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;methane;oxido formate;hydrochloride?
The InChIKey is GUCNFFQUWLFJLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClFN3O2.C18H13Cl2FN2O.C3H7NO.CH2O3.CH4.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;1H4;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;methane;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;methane;oxido formate;hydrochloride has a molecular weight of 1028.89 g/mol, XLogP of 1.47, 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;methane;oxido formate;hydrochloride is sourced from PubChem (CID 157323241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).