3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide

C15H18ClN7O — CID 11646675

IUPAC3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C15H18ClN7O/c16-11-13(18)22-12(17)10(21-11)14(24)23-15(19)20-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,17,18,22)(H3,19,20,23,24)
InChIKeyIMPHOLNVUFEBJF-UHFFFAOYSA-N
MW347.81 g/mol
LogP0.97
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11646675) has the molecular formula C15H18ClN7O and a molecular weight of 347.81 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11646675
Molecular FormulaC15H18ClN7O
Molecular Weight347.81 g/mol
Exact Mass347.13
IUPAC Name3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C15H18ClN7O/c16-11-13(18)22-12(17)10(21-11)14(24)23-15(19)20-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,17,18,22)(H3,19,20,23,24)
InChIKeyIMPHOLNVUFEBJF-UHFFFAOYSA-N
XLogP0.97
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide (CID 11646675) is 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is IMPHOLNVUFEBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O/c16-11-13(18)22-12(17)10(21-11)14(24)23-15(19)20-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,17,18,22)(H3,19,20,23,24).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 347.81 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11646675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).