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

C14H16ClN7O — CID 11717656

IUPAC3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C14H16ClN7O/c15-10-12(17)21-11(16)9(20-10)13(23)22-14(18)19-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,16,17,21)(H3,18,19,22,23)
InChIKeyHAAPWIPRWOFLMY-UHFFFAOYSA-N
MW333.78 g/mol
LogP0.58
Rot. Bonds4

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

3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11717656) has the molecular formula C14H16ClN7O and a molecular weight of 333.78 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11717656
Molecular FormulaC14H16ClN7O
Molecular Weight333.78 g/mol
Exact Mass333.11
IUPAC Name3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C14H16ClN7O/c15-10-12(17)21-11(16)9(20-10)13(23)22-14(18)19-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,16,17,21)(H3,18,19,22,23)
InChIKeyHAAPWIPRWOFLMY-UHFFFAOYSA-N
XLogP0.58
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide (CID 11717656) is 3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is HAAPWIPRWOFLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN7O/c15-10-12(17)21-11(16)9(20-10)13(23)22-14(18)19-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,16,17,21)(H3,18,19,22,23).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 333.78 g/mol, XLogP of 0.58, 4 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'-(2-phenylethyl)carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11717656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).