3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide

C13H20ClN7O — CID 44574710

IUPAC3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCC2CCCCC2)nc1N
InChIInChI=1S/C13H20ClN7O/c14-9-11(18-6-7-4-2-1-3-5-7)20-10(15)8(19-9)12(22)21-13(16)17/h7H,1-6H2,(H3,15,18,20)(H4,16,17,21,22)
InChIKeyLDWQTBHLYCLPKQ-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.12
Rot. Bonds4

About 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide

3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide (PubChem CID 44574710) has the molecular formula C13H20ClN7O and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide
PubChem CID44574710
Molecular FormulaC13H20ClN7O
Molecular Weight325.80 g/mol
Exact Mass325.14
IUPAC Name3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCC2CCCCC2)nc1N
InChIInChI=1S/C13H20ClN7O/c14-9-11(18-6-7-4-2-1-3-5-7)20-10(15)8(19-9)12(22)21-13(16)17/h7H,1-6H2,(H3,15,18,20)(H4,16,17,21,22)
InChIKeyLDWQTBHLYCLPKQ-UHFFFAOYSA-N
XLogP1.12
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.12
H-Bond Donors ≤ 54
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-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide (CID 44574710) is 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(Cl)c(NCC2CCCCC2)nc1N.
What is the InChIKey of 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The InChIKey is LDWQTBHLYCLPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN7O/c14-9-11(18-6-7-4-2-1-3-5-7)20-10(15)8(19-9)12(22)21-13(16)17/h7H,1-6H2,(H3,15,18,20)(H4,16,17,21,22).
What are the key properties of 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide?
3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-(cyclohexylmethylamino)-N-(diaminomethylidene)pyrazine-2-carboxamide is sourced from PubChem (CID 44574710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).