3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile

C12H18N4O — CID 115644030

IUPAC3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC(C)C(C)CO)c(C#N)c1C
InChIInChI=1S/C12H18N4O/c1-7(6-17)9(3)14-12-11(5-13)8(2)10(4)15-16-12/h7,9,17H,6H2,1-4H3,(H,14,16)
InChIKeyINNAQSMSTTVMNT-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.39
Rot. Bonds4

About 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 115644030) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID115644030
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC(C)C(C)CO)c(C#N)c1C
InChIInChI=1S/C12H18N4O/c1-7(6-17)9(3)14-12-11(5-13)8(2)10(4)15-16-12/h7,9,17H,6H2,1-4H3,(H,14,16)
InChIKeyINNAQSMSTTVMNT-UHFFFAOYSA-N
XLogP1.39
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 115644030) is 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC(C)C(C)CO)c(C#N)c1C.
What is the InChIKey of 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is INNAQSMSTTVMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-7(6-17)9(3)14-12-11(5-13)8(2)10(4)15-16-12/h7,9,17H,6H2,1-4H3,(H,14,16).
What are the key properties of 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 115644030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).