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

C17H20ClN7O2 — CID 87324299

IUPAC3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
SMILESCCOc1ccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c2c1
InChIInChI=1S/C17H20ClN7O2/c1-3-25-11-7-9(27-4-2)5-6-10(11)22-12(25)8-21-17(26)13-15(19)24-16(20)14(18)23-13/h5-7H,3-4,8H2,1-2H3,(H,21,26)(H4,19,20,24)
InChIKeyGCRKUGIVWRVWKO-UHFFFAOYSA-N
MW389.85 g/mol
LogP1.99
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide (PubChem CID 87324299) has the molecular formula C17H20ClN7O2 and a molecular weight of 389.85 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
PubChem CID87324299
Molecular FormulaC17H20ClN7O2
Molecular Weight389.85 g/mol
Exact Mass389.14
IUPAC Name3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
SMILESCCOc1ccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c2c1
InChIInChI=1S/C17H20ClN7O2/c1-3-25-11-7-9(27-4-2)5-6-10(11)22-12(25)8-21-17(26)13-15(19)24-16(20)14(18)23-13/h5-7H,3-4,8H2,1-2H3,(H,21,26)(H4,19,20,24)
InChIKeyGCRKUGIVWRVWKO-UHFFFAOYSA-N
XLogP1.99
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate
CID 87324143
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid
CID 122420228
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid
CID 87324359
3,5-diamino-6-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 87324571
ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate
CID 122419574
3,5-diamino-6-chloro-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
CID 87324506
3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53258606
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
3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
CID 122420219
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide (CID 87324299) is 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide is CCOc1ccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c2c1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide?
The InChIKey is GCRKUGIVWRVWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7O2/c1-3-25-11-7-9(27-4-2)5-6-10(11)22-12(25)8-21-17(26)13-15(19)24-16(20)14(18)23-13/h5-7H,3-4,8H2,1-2H3,(H,21,26)(H4,19,20,24).
What are the key properties of 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide has a molecular weight of 389.85 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 87324299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).