2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

C16H14FN7 — CID 54359596

IUPAC2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(N)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H14FN7/c17-8-4-9(18)15-12(5-8)23-14(24-15)6-13-21-10-2-1-7(16(19)20)3-11(10)22-13/h1-5H,6,18H2,(H3,19,20)(H,21,22)(H,23,24)
InChIKeyULOIBGJGJTVWQR-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.04
Rot. Bonds3

About 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 54359596) has the molecular formula C16H14FN7 and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID54359596
Molecular FormulaC16H14FN7
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(N)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H14FN7/c17-8-4-9(18)15-12(5-8)23-14(24-15)6-13-21-10-2-1-7(16(19)20)3-11(10)22-13/h1-5H,6,18H2,(H3,19,20)(H,21,22)(H,23,24)
InChIKeyULOIBGJGJTVWQR-UHFFFAOYSA-N
XLogP2.04
TPSA133.25 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54377706
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-[[6-(2-amino-2,4-dihydroimidazol-3-yl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54345738
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide
CID 70082194
6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 71367754
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (CID 54359596) is 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(N)cc(F)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is ULOIBGJGJTVWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN7/c17-8-4-9(18)15-12(5-8)23-14(24-15)6-13-21-10-2-1-7(16(19)20)3-11(10)22-13/h1-5H,6,18H2,(H3,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 323.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 54359596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).