dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide

C62H77Br2F2K2N9O6 — CID 157063647

IUPACdipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide
SMILESBr.C.C.C.C.C.C.C.C.COc1cccc(-c2ccnc3nc4ccccc4n23)c1.FCCBr.FCCOc1cccc(-c2ccnc3nc4ccccc4n23)c1.O=CO[O-].Oc1cccc(-c2ccnc3nc4ccccc4n23)c1.[H-].[K+].[K+]
InChIInChI=1S/C18H14FN3O.C17H13N3O.C16H11N3O.C2H4BrF.CH2O3.8CH4.BrH.2K.H/c19-9-11-23-14-5-3-4-13(12-14)16-8-10-20-18-21-15-6-1-2-7-17(15)22(16)18;1-21-13-6-4-5-12(11-13)15-9-10-18-17-19-14-7-2-3-8-16(14)20(15)17;20-12-5-3-4-11(10-12)14-8-9-17-16-18-13-6-1-2-7-15(13)19(14)16;3-1-2-4;2-1-4-3;;;;;;;;;;;;/h1-8,10,12H,9,11H2;2-11H,1H3;1-10,20H;1-2H2;1,3H;8*1H4;1H;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1
InChIKeyCDJQLLNYRACLSH-UHFFFAOYSA-M
MW1320.35 g/mol
LogP10.28
Rot. Bonds9

About dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide

dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide (PubChem CID 157063647) has the molecular formula C62H77Br2F2K2N9O6 and a molecular weight of 1320.35 g/mol. Its IUPAC name is dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide.

Molecular Properties

Compound Namedipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide
PubChem CID157063647
Molecular FormulaC62H77Br2F2K2N9O6
Molecular Weight1320.35 g/mol
Exact Mass1317.36
IUPAC Namedipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide
SMILESBr.C.C.C.C.C.C.C.C.COc1cccc(-c2ccnc3nc4ccccc4n23)c1.FCCBr.FCCOc1cccc(-c2ccnc3nc4ccccc4n23)c1.O=CO[O-].Oc1cccc(-c2ccnc3nc4ccccc4n23)c1.[H-].[K+].[K+]
InChIInChI=1S/C18H14FN3O.C17H13N3O.C16H11N3O.C2H4BrF.CH2O3.8CH4.BrH.2K.H/c19-9-11-23-14-5-3-4-13(12-14)16-8-10-20-18-21-15-6-1-2-7-17(15)22(16)18;1-21-13-6-4-5-12(11-13)15-9-10-18-17-19-14-7-2-3-8-16(14)20(15)17;20-12-5-3-4-11(10-12)14-8-9-17-16-18-13-6-1-2-7-15(13)19(14)16;3-1-2-4;2-1-4-3;;;;;;;;;;;;/h1-8,10,12H,9,11H2;2-11H,1H3;1-10,20H;1-2H2;1,3H;8*1H4;1H;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1
InChIKeyCDJQLLNYRACLSH-UHFFFAOYSA-M
XLogP10.28
TPSA178.62 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.35
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide with MolForge

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Related Compounds

N'-[1-(3-methoxyphenyl)imidazo[1,2-a]quinoxalin-4-yl]ethane-1,2-diamine
CID 67545571
2-(3-methoxyphenyl)-1-(2-phenylethyl)pyrimido[1,2-a]benzimidazol-4-one
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2-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 19242415
2-(methoxymethyl)-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
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2-(3-methoxyphenyl)-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 17001765
2-ethyl-1-[3-(3-methoxyphenoxy)propyl]benzimidazole
CID 16996440
2-(furan-2-yl)-1-[3-(3-methoxyphenoxy)propyl]benzimidazole
CID 17000191
2-[2-[(3-methoxyphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16998161
dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate
CID 158430974
2-[(3-methoxyphenoxy)methyl]-1-[(E)-3-phenylprop-2-enyl]benzimidazole
CID 16998094
4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
CID 146135655
1-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 16995356

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide?
The IUPAC name of dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide (CID 157063647) is dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide.
What is the SMILES notation for dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide?
The canonical SMILES for dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide is Br.C.C.C.C.C.C.C.C.COc1cccc(-c2ccnc3nc4ccccc4n23)c1.FCCBr.FCCOc1cccc(-c2ccnc3nc4ccccc4n23)c1.O=CO[O-].Oc1cccc(-c2ccnc3nc4ccccc4n23)c1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide?
The InChIKey is CDJQLLNYRACLSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FN3O.C17H13N3O.C16H11N3O.C2H4BrF.CH2O3.8CH4.BrH.2K.H/c19-9-11-23-14-5-3-4-13(12-14)16-8-10-20-18-21-15-6-1-2-7-17(15)22(16)18;1-21-13-6-4-5-12(11-13)15-9-10-18-17-19-14-7-2-3-8-16(14)20(15)17;20-12-5-3-4-11(10-12)14-8-9-17-16-18-13-6-1-2-7-15(13)19(14)16;3-1-2-4;2-1-4-3;;;;;;;;;;;;/h1-8,10,12H,9,11H2;2-11H,1H3;1-10,20H;1-2H2;1,3H;8*1H4;1H;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide?
dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide has a molecular weight of 1320.35 g/mol, XLogP of 10.28, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide is sourced from PubChem (CID 157063647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).