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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).