3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile

C12H18N6 — CID 80509844

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile
SMILESCN1CCN(C)C(CNc2nnccc2C#N)C1
InChIInChI=1S/C12H18N6/c1-17-5-6-18(2)11(9-17)8-14-12-10(7-13)3-4-15-16-12/h3-4,11H,5-6,8-9H2,1-2H3,(H,14,16)
InChIKeyKVVSQQPBDOZCTF-UHFFFAOYSA-N
MW246.32 g/mol
LogP0.01
Rot. Bonds3

About 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile

3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile (PubChem CID 80509844) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile
PubChem CID80509844
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile
SMILESCN1CCN(C)C(CNc2nnccc2C#N)C1
InChIInChI=1S/C12H18N6/c1-17-5-6-18(2)11(9-17)8-14-12-10(7-13)3-4-15-16-12/h3-4,11H,5-6,8-9H2,1-2H3,(H,14,16)
InChIKeyKVVSQQPBDOZCTF-UHFFFAOYSA-N
XLogP0.01
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile (CID 80509844) is 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile is CN1CCN(C)C(CNc2nnccc2C#N)C1.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile?
The InChIKey is KVVSQQPBDOZCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-17-5-6-18(2)11(9-17)8-14-12-10(7-13)3-4-15-16-12/h3-4,11H,5-6,8-9H2,1-2H3,(H,14,16).
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile?
3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile has a molecular weight of 246.32 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80509844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).