1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine

C13H21N7O — CID 12850780

IUPAC1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(N(C)C)ccc1=O
InChIInChI=1S/C13H21N7O/c1-15-13(17-10-14)16-8-4-5-9-20-12(21)7-6-11(18-20)19(2)3/h6-7H,4-5,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyOLIAIGNIOWVYES-UHFFFAOYSA-N
MW291.36 g/mol
LogP-0.26
Rot. Bonds6

About 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine

1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine (PubChem CID 12850780) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
PubChem CID12850780
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(N(C)C)ccc1=O
InChIInChI=1S/C13H21N7O/c1-15-13(17-10-14)16-8-4-5-9-20-12(21)7-6-11(18-20)19(2)3/h6-7H,4-5,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyOLIAIGNIOWVYES-UHFFFAOYSA-N
XLogP-0.26
TPSA98.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine (CID 12850780) is 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine is C/N=C(\NC#N)NCCCCn1nc(N(C)C)ccc1=O.
What is the InChIKey of 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The InChIKey is OLIAIGNIOWVYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O/c1-15-13(17-10-14)16-8-4-5-9-20-12(21)7-6-11(18-20)19(2)3/h6-7H,4-5,8-9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine has a molecular weight of 291.36 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[4-[3-(dimethylamino)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine is sourced from PubChem (CID 12850780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).