[3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium

C20H16F4N7O2+ — CID 123558574

IUPAC[3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C(F)(F)F)cc4)n3)c2c1
InChIInChI=1S/C20H16F4N7O2/c1-10-26-14-8-7-13(31(32)33-2)9-15(14)30(10)19-28-17(25)16(21)18(29-19)27-12-5-3-11(4-6-12)20(22,23)24/h3-9H,1-2H3,(H3,25,27,28,29)/q+1
InChIKeyUNPKLBATMJYCRA-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.58
Rot. Bonds5

About [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium

[3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium (PubChem CID 123558574) has the molecular formula C20H16F4N7O2+ and a molecular weight of 462.39 g/mol. Its IUPAC name is [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
PubChem CID123558574
Molecular FormulaC20H16F4N7O2+
Molecular Weight462.39 g/mol
Exact Mass462.13
IUPAC Name[3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C(F)(F)F)cc4)n3)c2c1
InChIInChI=1S/C20H16F4N7O2/c1-10-26-14-8-7-13(31(32)33-2)9-15(14)30(10)19-28-17(25)16(21)18(29-19)27-12-5-3-11(4-6-12)20(22,23)24/h3-9H,1-2H3,(H3,25,27,28,29)/q+1
InChIKeyUNPKLBATMJYCRA-UHFFFAOYSA-N
XLogP4.58
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 23578
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-nitrobenzimidazole
CID 492670
4-(6-Nitro-1H-benzimidazol-2-yl)benzenamine
CID 3089924
N-[4-(5-Nitro-1H-benzimidazol-2-yl)phenyl]acetamide
CID 11380905
5-Nitro-2-(4-nitrophenyl)-1H-benzimidazole
CID 74495
5-Nitro-2-p-tolyl-1H-benzoimidazole
CID 376349
1H-Benzimidazole, 5-nitro-2-phenyl-
CID 759399
Unesbulin
CID 74223469
Flunitazene
CID 156588967
N6-[(4-Nitro)-phenyl]-9-benzyl-2-phenyladenine
CID 25104891
1,3-dibenzyl-2-methyl-6-nitro-1H-3,1-benzimidazol-3-ium chloride
CID 2841408
5-Nitro-2-[2-(4-nitro-phenyl)-vinyl]-1H-benzoimidazole
CID 5751064

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The IUPAC name of [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium (CID 123558574) is [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium.
What is the SMILES notation for [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The canonical SMILES for [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium is CO[N+](=O)c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C(F)(F)F)cc4)n3)c2c1.
What is the InChIKey of [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The InChIKey is UNPKLBATMJYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N7O2/c1-10-26-14-8-7-13(31(32)33-2)9-15(14)30(10)19-28-17(25)16(21)18(29-19)27-12-5-3-11(4-6-12)20(22,23)24/h3-9H,1-2H3,(H3,25,27,28,29)/q+1.
What are the key properties of [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
[3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium has a molecular weight of 462.39 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium is sourced from PubChem (CID 123558574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).