3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide

C13H20ClN7O — CID 44574674

IUPAC3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C1CCCCC1
InChIInChI=1S/C13H20ClN7O/c1-21(7-5-3-2-4-6-7)11-9(14)18-8(10(15)19-11)12(22)20-13(16)17/h7H,2-6H2,1H3,(H2,15,19)(H4,16,17,20,22)
InChIKeyKTIGWJIXNABKPS-UHFFFAOYSA-N
MW325.80 g/mol
LogP0.89
Rot. Bonds3

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

3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide (PubChem CID 44574674) has the molecular formula C13H20ClN7O and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide
PubChem CID44574674
Molecular FormulaC13H20ClN7O
Molecular Weight325.80 g/mol
Exact Mass325.14
IUPAC Name3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C1CCCCC1
InChIInChI=1S/C13H20ClN7O/c1-21(7-5-3-2-4-6-7)11-9(14)18-8(10(15)19-11)12(22)20-13(16)17/h7H,2-6H2,1H3,(H2,15,19)(H4,16,17,20,22)
InChIKeyKTIGWJIXNABKPS-UHFFFAOYSA-N
XLogP0.89
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 50.89
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-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide (CID 44574674) is 3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide is CN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C1CCCCC1.
What is the InChIKey of 3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide?
The InChIKey is KTIGWJIXNABKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN7O/c1-21(7-5-3-2-4-6-7)11-9(14)18-8(10(15)19-11)12(22)20-13(16)17/h7H,2-6H2,1H3,(H2,15,19)(H4,16,17,20,22).
What are the key properties of 3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[cyclohexyl(methyl)amino]-N-(diaminomethylidene)pyrazine-2-carboxamide is sourced from PubChem (CID 44574674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).