3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride

C11H19Cl2N7O — CID 56935648

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride
SMILESCCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C.Cl
InChIInChI=1S/C11H18ClN7O.ClH/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15;/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20);1H
InChIKeyBGHBOQNLQNKPFO-UHFFFAOYSA-N
MW336.23 g/mol
LogP0.78
Rot. Bonds4

About 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride

3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride (PubChem CID 56935648) has the molecular formula C11H19Cl2N7O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride
PubChem CID56935648
Molecular FormulaC11H19Cl2N7O
Molecular Weight336.23 g/mol
Exact Mass335.10
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride
SMILESCCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C.Cl
InChIInChI=1S/C11H18ClN7O.ClH/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15;/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20);1H
InChIKeyBGHBOQNLQNKPFO-UHFFFAOYSA-N
XLogP0.78
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride (CID 56935648) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride is CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C.Cl.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is BGHBOQNLQNKPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN7O.ClH/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15;/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20);1H.
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride?
3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 336.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 56935648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).