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

C12H21ClN8O2 — CID 19863349

IUPAC3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide
SMILESNCCNC(C=O)CNCCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=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)
InChIKeyVYXGVPAYJALKDY-UHFFFAOYSA-N
MW344.81 g/mol
LogP-2.27
Rot. Bonds10

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 Name3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide
PubChem CID19863349
Molecular FormulaC12H21ClN8O2
Molecular Weight344.81 g/mol
Exact Mass344.15
IUPAC Name3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide
SMILESNCCNC(C=O)CNCCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=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)
InChIKeyVYXGVPAYJALKDY-UHFFFAOYSA-N
XLogP-2.27
TPSA174.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.81
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).