[1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium

C20H19FN7O3+ — CID 123547631

IUPAC[1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
SMILESCOc1ccc(Nc2nc(-n3c(C)nc4cc([N+](=O)OC)ccc43)nc(N)c2F)cc1
InChIInChI=1S/C20H19FN7O3/c1-11-23-15-10-13(28(29)31-3)6-9-16(15)27(11)20-25-18(22)17(21)19(26-20)24-12-4-7-14(30-2)8-5-12/h4-10H,1-3H3,(H3,22,24,25,26)/q+1
InChIKeyZEMPOXDWKRTMDJ-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.57
Rot. Bonds6

About [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium

[1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium (PubChem CID 123547631) has the molecular formula C20H19FN7O3+ and a molecular weight of 424.42 g/mol. Its IUPAC name is [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
PubChem CID123547631
Molecular FormulaC20H19FN7O3+
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name[1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
SMILESCOc1ccc(Nc2nc(-n3c(C)nc4cc([N+](=O)OC)ccc43)nc(N)c2F)cc1
InChIInChI=1S/C20H19FN7O3/c1-11-23-15-10-13(28(29)31-3)6-9-16(15)27(11)20-25-18(22)17(21)19(26-20)24-12-4-7-14(30-2)8-5-12/h4-10H,1-3H3,(H3,22,24,25,26)/q+1
InChIKeyZEMPOXDWKRTMDJ-UHFFFAOYSA-N
XLogP3.57
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 90182221
5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 90178193
5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(3-methoxyphenyl)pyrimidine-4,6-diamine
CID 90182271
3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile
CID 90177114
5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 74766646
5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 123164424
2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 159358946
4-N-(4-chlorophenyl)-2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 163578562
2-(6-amino-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine;2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 163785340
5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 161274052
2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,4-diamine
CID 118101571
4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 90177222

Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The IUPAC name of [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium (CID 123547631) is [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium.
What is the SMILES notation for [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The canonical SMILES for [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium is COc1ccc(Nc2nc(-n3c(C)nc4cc([N+](=O)OC)ccc43)nc(N)c2F)cc1.
What is the InChIKey of [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
The InChIKey is ZEMPOXDWKRTMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN7O3/c1-11-23-15-10-13(28(29)31-3)6-9-16(15)27(11)20-25-18(22)17(21)19(26-20)24-12-4-7-14(30-2)8-5-12/h4-10H,1-3H3,(H3,22,24,25,26)/q+1.
What are the key properties of [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium?
[1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium has a molecular weight of 424.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium is sourced from PubChem (CID 123547631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).