ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate

C18H20ClN7O3 — CID 122419574

IUPACethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c12
InChIInChI=1S/C18H20ClN7O3/c1-3-26-11(8-22-17(27)12-15(20)25-16(21)14(19)24-12)23-10-7-5-6-9(13(10)26)18(28)29-4-2/h5-7H,3-4,8H2,1-2H3,(H,22,27)(H4,20,21,25)
InChIKeyJDRCSDGKTQFTGE-UHFFFAOYSA-N
MW417.86 g/mol
LogP1.77
Rot. Bonds6

About ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate

ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate (PubChem CID 122419574) has the molecular formula C18H20ClN7O3 and a molecular weight of 417.86 g/mol. Its IUPAC name is ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate
PubChem CID122419574
Molecular FormulaC18H20ClN7O3
Molecular Weight417.86 g/mol
Exact Mass417.13
IUPAC Nameethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c12
InChIInChI=1S/C18H20ClN7O3/c1-3-26-11(8-22-17(27)12-15(20)25-16(21)14(19)24-12)23-10-7-5-6-9(13(10)26)18(28)29-4-2/h5-7H,3-4,8H2,1-2H3,(H,22,27)(H4,20,21,25)
InChIKeyJDRCSDGKTQFTGE-UHFFFAOYSA-N
XLogP1.77
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate (CID 122419574) is ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate is CCOC(=O)c1cccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c12.
What is the InChIKey of ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate?
The InChIKey is JDRCSDGKTQFTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O3/c1-3-26-11(8-22-17(27)12-15(20)25-16(21)14(19)24-12)23-10-7-5-6-9(13(10)26)18(28)29-4-2/h5-7H,3-4,8H2,1-2H3,(H,22,27)(H4,20,21,25).
What are the key properties of ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate?
ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate has a molecular weight of 417.86 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate is sourced from PubChem (CID 122419574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).