5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C19H13F4N7O2 — CID 90177151

IUPAC5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccc([N+](=O)[O-])cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F4N7O2/c1-9-25-13-7-6-12(30(31)32)8-14(13)29(9)18-27-16(24)15(20)17(28-18)26-11-4-2-10(3-5-11)19(21,22)23/h2-8H,1H3,(H3,24,26,27,28)
InChIKeyZRZOQIFKQBPEII-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.52
Rot. Bonds4

About 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 90177151) has the molecular formula C19H13F4N7O2 and a molecular weight of 447.35 g/mol. Its IUPAC name is 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID90177151
Molecular FormulaC19H13F4N7O2
Molecular Weight447.35 g/mol
Exact Mass447.11
IUPAC Name5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccc([N+](=O)[O-])cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F4N7O2/c1-9-25-13-7-6-12(30(31)32)8-14(13)29(9)18-27-16(24)15(20)17(28-18)26-11-4-2-10(3-5-11)19(21,22)23/h2-8H,1H3,(H3,24,26,27,28)
InChIKeyZRZOQIFKQBPEII-UHFFFAOYSA-N
XLogP4.52
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 90177151) is 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1nc2ccc([N+](=O)[O-])cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is ZRZOQIFKQBPEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N7O2/c1-9-25-13-7-6-12(30(31)32)8-14(13)29(9)18-27-16(24)15(20)17(28-18)26-11-4-2-10(3-5-11)19(21,22)23/h2-8H,1H3,(H3,24,26,27,28).
What are the key properties of 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 447.35 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 90177151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).