3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide

C12H21ClN8O — CID 57390905

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide
SMILESCCN(CC)CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl
InChIInChI=1S/C12H21ClN8O/c1-3-21(4-2)6-5-17-10-8(13)18-7(9(14)19-10)11(22)20-12(15)16/h3-6H2,1-2H3,(H3,14,17,19)(H4,15,16,20,22)
InChIKeyWOTSBQZRQGIRID-UHFFFAOYSA-N
MW328.81 g/mol
LogP-0.12
Rot. Bonds7

About 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide

3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide (PubChem CID 57390905) has the molecular formula C12H21ClN8O and a molecular weight of 328.81 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide
PubChem CID57390905
Molecular FormulaC12H21ClN8O
Molecular Weight328.81 g/mol
Exact Mass328.15
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide
SMILESCCN(CC)CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl
InChIInChI=1S/C12H21ClN8O/c1-3-21(4-2)6-5-17-10-8(13)18-7(9(14)19-10)11(22)20-12(15)16/h3-6H2,1-2H3,(H3,14,17,19)(H4,15,16,20,22)
InChIKeyWOTSBQZRQGIRID-UHFFFAOYSA-N
XLogP-0.12
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 5-0.12
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'}

Analyze 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide (CID 57390905) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide is CCN(CC)CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide?
The InChIKey is WOTSBQZRQGIRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN8O/c1-3-21(4-2)6-5-17-10-8(13)18-7(9(14)19-10)11(22)20-12(15)16/h3-6H2,1-2H3,(H3,14,17,19)(H4,15,16,20,22).
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide?
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide has a molecular weight of 328.81 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(diethylamino)ethylamino]pyrazine-2-carboxamide is sourced from PubChem (CID 57390905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).