bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide

C77H91Br4F3N16O4 — CID 159600490

IUPACbis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide
SMILESBr.Br.Br.C.C.C.C.C.C.C.COc1cc(-c2ccn3c(n2)nc2ccccc23)ccc1N.FCCBr.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1O.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1O.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1OCCF.[2H]CF
InChIInChI=1S/C18H15FN4O.C17H14N4O.2C16H12N4O.C2H4BrF.CH3F.7CH4.3BrH/c19-8-10-24-17-11-12(5-6-13(17)20)14-7-9-23-16-4-2-1-3-15(16)22-18(23)21-14;1-22-16-10-11(6-7-12(16)18)13-8-9-21-15-5-3-2-4-14(15)20-17(21)19-13;2*17-11-6-5-10(9-15(11)21)12-7-8-20-14-4-2-1-3-13(14)19-16(20)18-12;3-1-2-4;1-2;;;;;;;;;;/h1-7,9,11H,8,10,20H2;2-10H,18H2,1H3;2*1-9,21H,17H2;1-2H2;1H3;7*1H4;3*1H/i;;;;;1D;;;;;;;;;;
InChIKeyLBBUDYRFUVRRGO-LWGXXMLKSA-N
MW1682.30 g/mol
LogP20.42
Rot. Bonds9

About bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide

bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide (PubChem CID 159600490) has the molecular formula C77H91Br4F3N16O4 and a molecular weight of 1682.30 g/mol. Its IUPAC name is bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide.

Molecular Properties

Compound Namebis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide
PubChem CID159600490
Molecular FormulaC77H91Br4F3N16O4
Molecular Weight1682.30 g/mol
Exact Mass1677.42
IUPAC Namebis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide
SMILESBr.Br.Br.C.C.C.C.C.C.C.COc1cc(-c2ccn3c(n2)nc2ccccc23)ccc1N.FCCBr.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1O.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1O.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1OCCF.[2H]CF
InChIInChI=1S/C18H15FN4O.C17H14N4O.2C16H12N4O.C2H4BrF.CH3F.7CH4.3BrH/c19-8-10-24-17-11-12(5-6-13(17)20)14-7-9-23-16-4-2-1-3-15(16)22-18(23)21-14;1-22-16-10-11(6-7-12(16)18)13-8-9-21-15-5-3-2-4-14(15)20-17(21)19-13;2*17-11-6-5-10(9-15(11)21)12-7-8-20-14-4-2-1-3-13(14)19-16(20)18-12;3-1-2-4;1-2;;;;;;;;;;/h1-7,9,11H,8,10,20H2;2-10H,18H2,1H3;2*1-9,21H,17H2;1-2H2;1H3;7*1H4;3*1H/i;;;;;1D;;;;;;;;;;
InChIKeyLBBUDYRFUVRRGO-LWGXXMLKSA-N
XLogP20.42
TPSA283.76 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.30
LogP ≤ 520.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide with MolForge

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Related Compounds

2-amino-5-(4-amino-3-methoxyphenyl)phenol
CID 131862396
2-methoxy-4-(1-methylbenzimidazol-2-yl)aniline
CID 82354639
4-amino-3-(2-fluoroethoxy)phenol
CID 154926712
2-amino-5-(1-methylbenzimidazol-2-yl)phenol
CID 60835038
6-(3,4-dimethoxyphenyl)-4-(2-fluoroethoxy)pyrido[3,2-d]pyrimidin-2-amine
CID 110172114
1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-amine
CID 2984464
2-(2-fluoro-3-pyridinyl)pyrimido[1,2-a]benzimidazole
CID 142712947
3-(4-amino-3-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonitrile
CID 84760106
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;benzene
CID 157477717
2-methoxy-4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)aniline
CID 162371918
4-(1-ethylbenzimidazol-2-yl)-2,6-dimethoxyphenol
CID 135574032
2-[3-(4-hydroxyphenyl)pyrimido[1,2-a]benzimidazol-2-yl]-5-methoxyphenol
CID 141255709

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide?
The IUPAC name of bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide (CID 159600490) is bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide.
What is the SMILES notation for bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide?
The canonical SMILES for bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide is Br.Br.Br.C.C.C.C.C.C.C.COc1cc(-c2ccn3c(n2)nc2ccccc23)ccc1N.FCCBr.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1O.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1O.Nc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1OCCF.[2H]CF.
What is the InChIKey of bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide?
The InChIKey is LBBUDYRFUVRRGO-LWGXXMLKSA-N. The full InChI is InChI=1S/C18H15FN4O.C17H14N4O.2C16H12N4O.C2H4BrF.CH3F.7CH4.3BrH/c19-8-10-24-17-11-12(5-6-13(17)20)14-7-9-23-16-4-2-1-3-15(16)22-18(23)21-14;1-22-16-10-11(6-7-12(16)18)13-8-9-21-15-5-3-2-4-14(15)20-17(21)19-13;2*17-11-6-5-10(9-15(11)21)12-7-8-20-14-4-2-1-3-13(14)19-16(20)18-12;3-1-2-4;1-2;;;;;;;;;;/h1-7,9,11H,8,10,20H2;2-10H,18H2,1H3;2*1-9,21H,17H2;1-2H2;1H3;7*1H4;3*1H/i;;;;;1D;;;;;;;;;;.
What are the key properties of bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide?
bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide has a molecular weight of 1682.30 g/mol, XLogP of 20.42, 9 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-5-pyrimido[1,2-a]benzimidazol-2-ylphenol);1-bromo-2-fluoroethane;deuterio(fluoro)methane;2-(2-fluoroethoxy)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;methane;2-methoxy-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;trihydrobromide is sourced from PubChem (CID 159600490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).