4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one

C18H25N3O — CID 82443526

IUPAC4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one
SMILESCc1ccc(C)c(C(N)c2cc(C(C)(C)C)nn(C)c2=O)c1
InChIInChI=1S/C18H25N3O/c1-11-7-8-12(2)13(9-11)16(19)14-10-15(18(3,4)5)20-21(6)17(14)22/h7-10,16H,19H2,1-6H3
InChIKeyMUMKHAXSCMQKIJ-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.74
Rot. Bonds2

About 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one

4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one (PubChem CID 82443526) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one
PubChem CID82443526
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one
SMILESCc1ccc(C)c(C(N)c2cc(C(C)(C)C)nn(C)c2=O)c1
InChIInChI=1S/C18H25N3O/c1-11-7-8-12(2)13(9-11)16(19)14-10-15(18(3,4)5)20-21(6)17(14)22/h7-10,16H,19H2,1-6H3
InChIKeyMUMKHAXSCMQKIJ-UHFFFAOYSA-N
XLogP2.74
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one?
The IUPAC name of 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one (CID 82443526) is 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one?
The canonical SMILES for 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one is Cc1ccc(C)c(C(N)c2cc(C(C)(C)C)nn(C)c2=O)c1.
What is the InChIKey of 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one?
The InChIKey is MUMKHAXSCMQKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-11-7-8-12(2)13(9-11)16(19)14-10-15(18(3,4)5)20-21(6)17(14)22/h7-10,16H,19H2,1-6H3.
What are the key properties of 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one?
4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one has a molecular weight of 299.42 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(2,5-dimethylphenyl)methyl]-6-tert-butyl-2-methylpyridazin-3-one is sourced from PubChem (CID 82443526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).