6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine

C20H17F4N6O+ — CID 144800303

IUPAC6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine
SMILESCCc1nc2ccc(F)cc2n1-c1cc(N)[n+](O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H16F4N6O/c1-2-17-27-14-8-5-12(21)9-15(14)29(17)18-10-16(25)30(31)19(28-18)26-13-6-3-11(4-7-13)20(22,23)24/h3-10,31H,2H2,1H3,(H2,25,26,28)/p+1
InChIKeyADLZTEYAKGRTJL-UHFFFAOYSA-O
MW433.39 g/mol
LogP3.99
Rot. Bonds4

About 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine

6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine (PubChem CID 144800303) has the molecular formula C20H17F4N6O+ and a molecular weight of 433.39 g/mol. Its IUPAC name is 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine.

Molecular Properties

Compound Name6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine
PubChem CID144800303
Molecular FormulaC20H17F4N6O+
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine
SMILESCCc1nc2ccc(F)cc2n1-c1cc(N)[n+](O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H16F4N6O/c1-2-17-27-14-8-5-12(21)9-15(14)29(17)18-10-16(25)30(31)19(28-18)26-13-6-3-11(4-7-13)20(22,23)24/h3-10,31H,2H2,1H3,(H2,25,26,28)/p+1
InChIKeyADLZTEYAKGRTJL-UHFFFAOYSA-O
XLogP3.99
TPSA92.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tecastemizole
CID 123618
2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazol-4-amine
CID 492675
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596789
1-Benzyl-5-fluoro-2-piperazin-1-ylbenzimidazole
CID 9839681
4-(3,6-Dihydro-2H-pyridin-1-yl)-2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10266238
2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine
CID 10596106
2-Methyl-4-piperidino-6-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10668485
6-(4-Fluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10712643
6-(3,4-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10737532
6-(3-Fluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10783815
2-Methyl-4-piperidino-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10786956
6-(3,5-Difluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 11793187

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine?
The IUPAC name of 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine (CID 144800303) is 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine.
What is the SMILES notation for 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine?
The canonical SMILES for 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine is CCc1nc2ccc(F)cc2n1-c1cc(N)[n+](O)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine?
The InChIKey is ADLZTEYAKGRTJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16F4N6O/c1-2-17-27-14-8-5-12(21)9-15(14)29(17)18-10-16(25)30(31)19(28-18)26-13-6-3-11(4-7-13)20(22,23)24/h3-10,31H,2H2,1H3,(H2,25,26,28)/p+1.
What are the key properties of 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine?
6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine has a molecular weight of 433.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine is sourced from PubChem (CID 144800303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).