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

C16H14ClN7O — CID 44574852

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(Nc2ccc3ccccc3c2)nc1N
InChIInChI=1S/C16H14ClN7O/c17-12-14(23-13(18)11(22-12)15(25)24-16(19)20)21-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,18,21,23)(H4,19,20,24,25)
InChIKeyWHKSXXWEBJVZHB-UHFFFAOYSA-N
MW355.79 g/mol
LogP2.02
Rot. Bonds3

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

3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide (PubChem CID 44574852) has the molecular formula C16H14ClN7O and a molecular weight of 355.79 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide
PubChem CID44574852
Molecular FormulaC16H14ClN7O
Molecular Weight355.79 g/mol
Exact Mass355.09
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(Nc2ccc3ccccc3c2)nc1N
InChIInChI=1S/C16H14ClN7O/c17-12-14(23-13(18)11(22-12)15(25)24-16(19)20)21-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,18,21,23)(H4,19,20,24,25)
InChIKeyWHKSXXWEBJVZHB-UHFFFAOYSA-N
XLogP2.02
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.02
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-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide (CID 44574852) is 3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(Cl)c(Nc2ccc3ccccc3c2)nc1N.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide?
The InChIKey is WHKSXXWEBJVZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O/c17-12-14(23-13(18)11(22-12)15(25)24-16(19)20)21-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,18,21,23)(H4,19,20,24,25).
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide?
3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide has a molecular weight of 355.79 g/mol, XLogP of 2.02, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-(naphthalen-2-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 44574852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).