1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C14H18N4O2 — CID 115441158

IUPAC1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNc2nnccc2C#N)(C(=O)O)CC1
InChIInChI=1S/C14H18N4O2/c1-10-2-5-14(6-3-10,13(19)20)9-16-12-11(8-15)4-7-17-18-12/h4,7,10H,2-3,5-6,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyANCFBLMTRVMRBZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.04
Rot. Bonds4

About 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115441158) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115441158
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNc2nnccc2C#N)(C(=O)O)CC1
InChIInChI=1S/C14H18N4O2/c1-10-2-5-14(6-3-10,13(19)20)9-16-12-11(8-15)4-7-17-18-12/h4,7,10H,2-3,5-6,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyANCFBLMTRVMRBZ-UHFFFAOYSA-N
XLogP2.04
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(5-carbamoyl-2-pyridinyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441131
1-[[(2-carbamoyl-4-pyridinyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441153
4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
CID 80507966
3-[(4-methylcyclohexyl)amino]pyridazine-4-carbonitrile
CID 80509395
1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 136972256
methyl 3-[(4-cyanopyridazin-3-yl)amino]propanoate
CID 80510253
1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441125
N-tert-butyl-2-[(4-cyanopyridazin-3-yl)amino]acetamide
CID 115356285
2-[[2-[(4-cyanopyridazin-3-yl)amino]acetyl]amino]acetic acid
CID 80507919
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475132
3-[(3-methylcyclohexyl)methylamino]pyridazine-4-carbonitrile
CID 114130548
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80508268

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115441158) is 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNc2nnccc2C#N)(C(=O)O)CC1.
What is the InChIKey of 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is ANCFBLMTRVMRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-2-5-14(6-3-10,13(19)20)9-16-12-11(8-15)4-7-17-18-12/h4,7,10H,2-3,5-6,9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115441158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).