3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide

C8H13ClN8O — CID 14406036

IUPAC3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide
SMILESNC(N)=NCCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C8H13ClN8O/c9-4-6(11)17-5(10)3(16-4)7(18)14-1-2-15-8(12)13/h1-2H2,(H,14,18)(H4,10,11,17)(H4,12,13,15)
InChIKeyBYYWPLOCLKCLRI-UHFFFAOYSA-N
MW272.70 g/mol
LogP-1.70
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide (PubChem CID 14406036) has the molecular formula C8H13ClN8O and a molecular weight of 272.70 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide
PubChem CID14406036
Molecular FormulaC8H13ClN8O
Molecular Weight272.70 g/mol
Exact Mass272.09
IUPAC Name3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide
SMILESNC(N)=NCCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C8H13ClN8O/c9-4-6(11)17-5(10)3(16-4)7(18)14-1-2-15-8(12)13/h1-2H2,(H,14,18)(H4,10,11,17)(H4,12,13,15)
InChIKeyBYYWPLOCLKCLRI-UHFFFAOYSA-N
XLogP-1.70
TPSA171.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
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-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide (CID 14406036) is 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide is NC(N)=NCCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide?
The InChIKey is BYYWPLOCLKCLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN8O/c9-4-6(11)17-5(10)3(16-4)7(18)14-1-2-15-8(12)13/h1-2H2,(H,14,18)(H4,10,11,17)(H4,12,13,15).
What are the key properties of 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide has a molecular weight of 272.70 g/mol, XLogP of -1.70, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 14406036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).