3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C18H24ClN7O3 — CID 11553569

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1cccc(OCCO)c1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H24ClN7O3/c19-14-16(21)25-15(20)13(24-14)17(28)26-18(22)23-7-2-1-4-11-5-3-6-12(10-11)29-9-8-27/h3,5-6,10,27H,1-2,4,7-9H2,(H4,20,21,25)(H3,22,23,26,28)
InChIKeyBAFQWCQATFZGSA-UHFFFAOYSA-N
MW421.89 g/mol
LogP0.73
Rot. Bonds9

About 3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11553569) has the molecular formula C18H24ClN7O3 and a molecular weight of 421.89 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11553569
Molecular FormulaC18H24ClN7O3
Molecular Weight421.89 g/mol
Exact Mass421.16
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1cccc(OCCO)c1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H24ClN7O3/c19-14-16(21)25-15(20)13(24-14)17(28)26-18(22)23-7-2-1-4-11-5-3-6-12(10-11)29-9-8-27/h3,5-6,10,27H,1-2,4,7-9H2,(H4,20,21,25)(H3,22,23,26,28)
InChIKeyBAFQWCQATFZGSA-UHFFFAOYSA-N
XLogP0.73
TPSA174.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 50.73
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'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11553569) is 3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1cccc(OCCO)c1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is BAFQWCQATFZGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O3/c19-14-16(21)25-15(20)13(24-14)17(28)26-18(22)23-7-2-1-4-11-5-3-6-12(10-11)29-9-8-27/h3,5-6,10,27H,1-2,4,7-9H2,(H4,20,21,25)(H3,22,23,26,28).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 0.73, 9 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'-[4-[3-(2-hydroxyethoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11553569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).