3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide

C17H21ClN7O+ — CID 53258353

IUPAC3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccccc21
InChIInChI=1S/C17H20ClN7O/c1-3-24-10-7-5-6-8-11(10)25(4-2)12(24)9-21-17(26)13-15(19)23-16(20)14(18)22-13/h5-8H,3-4,9H2,1-2H3,(H4-,19,20,21,23,26)/p+1
InChIKeyBTUYKZRRIOGPGV-UHFFFAOYSA-O
MW374.86 g/mol
LogP1.51
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide (PubChem CID 53258353) has the molecular formula C17H21ClN7O+ and a molecular weight of 374.86 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
PubChem CID53258353
Molecular FormulaC17H21ClN7O+
Molecular Weight374.86 g/mol
Exact Mass374.15
IUPAC Name3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccccc21
InChIInChI=1S/C17H20ClN7O/c1-3-24-10-7-5-6-8-11(10)25(4-2)12(24)9-21-17(26)13-15(19)23-16(20)14(18)22-13/h5-8H,3-4,9H2,1-2H3,(H4-,19,20,21,23,26)/p+1
InChIKeyBTUYKZRRIOGPGV-UHFFFAOYSA-O
XLogP1.51
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
CID 53257775
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]methylamino]acetate
CID 140663858
3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 122420186
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
CID 159963271
chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 145120793
3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53257354
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid
CID 122420216
3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122420173
3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 86582968
3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122417511
3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 134542331

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide (CID 53258353) is 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccccc21.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide?
The InChIKey is BTUYKZRRIOGPGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN7O/c1-3-24-10-7-5-6-8-11(10)25(4-2)12(24)9-21-17(26)13-15(19)23-16(20)14(18)22-13/h5-8H,3-4,9H2,1-2H3,(H4-,19,20,21,23,26)/p+1.
What are the key properties of 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide has a molecular weight of 374.86 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 53258353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).