N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine

C19H15F2N5O2 — CID 118095026

IUPACN-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine
SMILESCc1nc2ccccc2n1-c1c[n+]([O-])cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H15F2N5O2/c1-12-22-15-4-2-3-5-16(15)26(12)18-11-25(27)10-17(24-18)23-13-6-8-14(9-7-13)28-19(20)21/h2-11,19H,1H3,(H,23,24)
InChIKeyCYEASYONUGKSOZ-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.71
Rot. Bonds5

About N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine

N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine (PubChem CID 118095026) has the molecular formula C19H15F2N5O2 and a molecular weight of 383.36 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine
PubChem CID118095026
Molecular FormulaC19H15F2N5O2
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC NameN-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine
SMILESCc1nc2ccccc2n1-c1c[n+]([O-])cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H15F2N5O2/c1-12-22-15-4-2-3-5-16(15)26(12)18-11-25(27)10-17(24-18)23-13-6-8-14(9-7-13)28-19(20)21/h2-11,19H,1H3,(H,23,24)
InChIKeyCYEASYONUGKSOZ-UHFFFAOYSA-N
XLogP3.71
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
2,4-Disubstituted Pyrimidine 2g
CID 5329420
4-{6-[(3-Aminophenyl)oxy]-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl}-furazan-3-amine
CID 11404963
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
4-{1-ethyl-6-phenoxy-1H-imidazo[4,5-c]pyridin-2-yl}-1,2,5-oxadiazol-3-amine
CID 16099843
N-(4-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)acetamide
CID 16099858
trans-N-[3-(4-methoxy-phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-cyclohexane-1,4-diamine
CID 90389602
5-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole
CID 11532065
N-[4-[1-methyl-2-[3-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568471
N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568562
6-methoxy-2-pyridin-2-yl-1H-benzimidazole
CID 186762
2-[4-(4-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-benzoimidazole
CID 667675

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine (CID 118095026) is N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine is Cc1nc2ccccc2n1-c1c[n+]([O-])cc(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine?
The InChIKey is CYEASYONUGKSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O2/c1-12-22-15-4-2-3-5-16(15)26(12)18-11-25(27)10-17(24-18)23-13-6-8-14(9-7-13)28-19(20)21/h2-11,19H,1H3,(H,23,24).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine?
N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine has a molecular weight of 383.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine is sourced from PubChem (CID 118095026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).