2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

C15H23N3O3 — CID 107473920

IUPAC2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCc1cc(C(=O)NCC(CC(C)(C)C)C(=O)O)c(C)nn1
InChIInChI=1S/C15H23N3O3/c1-9-6-12(10(2)18-17-9)13(19)16-8-11(14(20)21)7-15(3,4)5/h6,11H,7-8H2,1-5H3,(H,16,19)(H,20,21)
InChIKeyRCECSUQKXACYML-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.96
Rot. Bonds5

About 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107473920) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107473920
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCc1cc(C(=O)NCC(CC(C)(C)C)C(=O)O)c(C)nn1
InChIInChI=1S/C15H23N3O3/c1-9-6-12(10(2)18-17-9)13(19)16-8-11(14(20)21)7-15(3,4)5/h6,11H,7-8H2,1-5H3,(H,16,19)(H,20,21)
InChIKeyRCECSUQKXACYML-UHFFFAOYSA-N
XLogP1.96
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 113439190
N-(3-amino-2-hydroxy-3-oxopropyl)-3,6-dimethylpyridazine-4-carboxamide
CID 114152443
N-(2-aminobutyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104671449
N-(2-amino-4-methylpentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 107158781
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 104669910
N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 114145698
2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474107
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104669133
2-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473735
N-[(2R)-1-hydroxypropan-2-yl]-3,6-dimethylpyridazine-4-carboxamide
CID 104671187
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 112548491
N-(5-chloro-2,2-dimethylpentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 114149529

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107473920) is 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is Cc1cc(C(=O)NCC(CC(C)(C)C)C(=O)O)c(C)nn1.
What is the InChIKey of 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is RCECSUQKXACYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-9-6-12(10(2)18-17-9)13(19)16-8-11(14(20)21)7-15(3,4)5/h6,11H,7-8H2,1-5H3,(H,16,19)(H,20,21).
What are the key properties of 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107473920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).