3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide

C18H28ClN9O2 — CID 59714707

IUPAC3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCOCCCc1ncc[nH]1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H28ClN9O2/c19-14-16(21)27-15(20)13(26-14)17(29)28-18(22)25-7-3-1-2-4-10-30-11-5-6-12-23-8-9-24-12/h8-9H,1-7,10-11H2,(H,23,24)(H4,20,21,27)(H3,22,25,28,29)
InChIKeyQWNYQICWZLYXQY-UHFFFAOYSA-N
MW437.94 g/mol
LogP1.27
Rot. Bonds12

About 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59714707) has the molecular formula C18H28ClN9O2 and a molecular weight of 437.94 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59714707
Molecular FormulaC18H28ClN9O2
Molecular Weight437.94 g/mol
Exact Mass437.21
IUPAC Name3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCOCCCc1ncc[nH]1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H28ClN9O2/c19-14-16(21)27-15(20)13(26-14)17(29)28-18(22)25-7-3-1-2-4-10-30-11-5-6-12-23-8-9-24-12/h8-9H,1-7,10-11H2,(H,23,24)(H4,20,21,27)(H3,22,25,28,29)
InChIKeyQWNYQICWZLYXQY-UHFFFAOYSA-N
XLogP1.27
TPSA183.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59714707) is 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCCCOCCCc1ncc[nH]1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is QWNYQICWZLYXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN9O2/c19-14-16(21)27-15(20)13(26-14)17(29)28-18(22)25-7-3-1-2-4-10-30-11-5-6-12-23-8-9-24-12/h8-9H,1-7,10-11H2,(H,23,24)(H4,20,21,27)(H3,22,25,28,29).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 437.94 g/mol, XLogP of 1.27, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[6-[3-(1H-imidazol-2-yl)propoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59714707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).