3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide

C12H21ClN8O2 — CID 19863349

About 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide (PubChem CID 19863349) has the molecular formula C12H21ClN8O2 and a molecular weight of 344.81 g/mol. Its IUPAC name is 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 19863349
• Molecular Formula: C12H21ClN8O2
• Molecular Weight: 344.81 g/mol
• Exact Mass: 344.15
• IUPAC Name: 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide
• SMILES: NCCNC(C=O)CNCCNC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C12H21ClN8O2/c13-9-11(16)21-10(15)8(20-9)12(23)19-4-3-17-5-7(6-22)18-2-1-14/h6-7,17-18H,1-5,14H2,(H,19,23)(H4,15,16,21)
• InChIKey: VYXGVPAYJALKDY-UHFFFAOYSA-N
• XLogP: -2.27
• TPSA: 174.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.81
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide (CID 19863349) is 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide is NCCNC(C=O)CNCCNC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is VYXGVPAYJALKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN8O2/c13-9-11(16)21-10(15)8(20-9)12(23)19-4-3-17-5-7(6-22)18-2-1-14/h6-7,17-18H,1-5,14H2,(H,19,23)(H4,15,16,21).

What are the key properties of 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 344.81 g/mol, XLogP of -2.27, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 19863349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).