ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate

C13H19BrN4O3 — CID 115623973

IUPACethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C13H19BrN4O3/c1-3-21-13(20)18-6-4-9(5-7-18)16-10-8-15-17(2)12(19)11(10)14/h8-9,16H,3-7H2,1-2H3
InChIKeyFWWPFOMLECDEJV-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.58
Rot. Bonds3

About ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate

ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 115623973) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate
PubChem CID115623973
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Nameethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C13H19BrN4O3/c1-3-21-13(20)18-6-4-9(5-7-18)16-10-8-15-17(2)12(19)11(10)14/h8-9,16H,3-7H2,1-2H3
InChIKeyFWWPFOMLECDEJV-UHFFFAOYSA-N
XLogP1.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one
CID 133377476
4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one
CID 133303428
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
ethyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 105366689
4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
ethyl 4-(1H-pyrazol-4-ylamino)piperidine-1-carboxylate
CID 43776811
ethyl 4-(2-methoxy-5-methylanilino)piperidine-1-carboxylate
CID 43761080
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]piperidine-1-carboxylate
CID 43554079

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate (CID 115623973) is ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1.
What is the InChIKey of ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is FWWPFOMLECDEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-3-21-13(20)18-6-4-9(5-7-18)16-10-8-15-17(2)12(19)11(10)14/h8-9,16H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 115623973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).