3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide

C20H28ClN7O — CID 11719431

IUPAC3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H28ClN7O/c21-16-18(23)27-17(22)15(26-16)19(29)28-20(24)25-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13H2,(H4,22,23,27)(H3,24,25,28,29)
InChIKeyNNWARKSNMNYVPD-UHFFFAOYSA-N
MW417.95 g/mol
LogP2.92
Rot. Bonds10

About 3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11719431) has the molecular formula C20H28ClN7O and a molecular weight of 417.95 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11719431
Molecular FormulaC20H28ClN7O
Molecular Weight417.95 g/mol
Exact Mass417.20
IUPAC Name3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H28ClN7O/c21-16-18(23)27-17(22)15(26-16)19(29)28-20(24)25-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13H2,(H4,22,23,27)(H3,24,25,28,29)
InChIKeyNNWARKSNMNYVPD-UHFFFAOYSA-N
XLogP2.92
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.95
LogP ≤ 52.92
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'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide (CID 11719431) is 3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is NNWARKSNMNYVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O/c21-16-18(23)27-17(22)15(26-16)19(29)28-20(24)25-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13H2,(H4,22,23,27)(H3,24,25,28,29).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 417.95 g/mol, XLogP of 2.92, 10 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'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11719431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).