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

C20H19FN7O2+ — CID 123815918

IUPAC[3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C)cc4)n3)c2c1
InChIInChI=1S/C20H19FN7O2/c1-11-4-6-13(7-5-11)24-19-17(21)18(22)25-20(26-19)27-12(2)23-15-9-8-14(10-16(15)27)28(29)30-3/h4-10H,1-3H3,(H3,22,24,25,26)/q+1
InChIKeyKOTLJFPJPXRXJI-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.87
Rot. Bonds5

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

[3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium (PubChem CID 123815918) has the molecular formula C20H19FN7O2+ and a molecular weight of 408.42 g/mol. Its IUPAC name is [3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
PubChem CID123815918
Molecular FormulaC20H19FN7O2+
Molecular Weight408.42 g/mol
Exact Mass408.16
IUPAC Name[3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C)cc4)n3)c2c1
InChIInChI=1S/C20H19FN7O2/c1-11-4-6-13(7-5-11)24-19-17(21)18(22)25-20(26-19)27-12(2)23-15-9-8-14(10-16(15)27)28(29)30-3/h4-10H,1-3H3,(H3,22,24,25,26)/q+1
InChIKeyKOTLJFPJPXRXJI-UHFFFAOYSA-N
XLogP3.87
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.87
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

6-Nitro-2-(phenylmethyl)-1H-benzimidazole
CID 23578
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-nitrobenzimidazole
CID 492670
2-(3-Nitrophenyl)-5-nitrobenzimidazole
CID 624993
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
N-(1,2-dimethyl-1H-benzimidazol-5-yl)-N'-(3-nitrophenyl)urea
CID 893937

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The IUPAC name of [3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium (CID 123815918) is [3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium.
What is the SMILES notation for [3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The canonical SMILES for [3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium is CO[N+](=O)c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C)cc4)n3)c2c1.
What is the InChIKey of [3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The InChIKey is KOTLJFPJPXRXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN7O2/c1-11-4-6-13(7-5-11)24-19-17(21)18(22)25-20(26-19)27-12(2)23-15-9-8-14(10-16(15)27)28(29)30-3/h4-10H,1-3H3,(H3,22,24,25,26)/q+1.
What are the key properties of [3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
[3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium has a molecular weight of 408.42 g/mol, XLogP of 3.87, 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-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium is sourced from PubChem (CID 123815918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).