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

C19H26ClN7O3 — CID 10127287

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(OCCCO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C19H26ClN7O3/c20-15-17(22)26-16(21)14(25-15)18(29)27-19(23)24-9-2-1-4-12-5-7-13(8-6-12)30-11-3-10-28/h5-8,28H,1-4,9-11H2,(H4,21,22,26)(H3,23,24,27,29)
InChIKeyUWTBBJUQVGVXNE-UHFFFAOYSA-N
MW435.92 g/mol
LogP1.12
Rot. Bonds10

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

3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 10127287) has the molecular formula C19H26ClN7O3 and a molecular weight of 435.92 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID10127287
Molecular FormulaC19H26ClN7O3
Molecular Weight435.92 g/mol
Exact Mass435.18
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(OCCCO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C19H26ClN7O3/c20-15-17(22)26-16(21)14(25-15)18(29)27-19(23)24-9-2-1-4-12-5-7-13(8-6-12)30-11-3-10-28/h5-8,28H,1-4,9-11H2,(H4,21,22,26)(H3,23,24,27,29)
InChIKeyUWTBBJUQVGVXNE-UHFFFAOYSA-N
XLogP1.12
TPSA174.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 51.12
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-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 10127287) is 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OCCCO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is UWTBBJUQVGVXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O3/c20-15-17(22)26-16(21)14(25-15)18(29)27-19(23)24-9-2-1-4-12-5-7-13(8-6-12)30-11-3-10-28/h5-8,28H,1-4,9-11H2,(H4,21,22,26)(H3,23,24,27,29).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 1.12, 10 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-[4-(3-hydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 10127287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).