2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one

C20H29BrN6O — CID 126937873

IUPAC2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCCCC2CNc2ncc(Br)cn2)n1
InChIInChI=1S/C20H29BrN6O/c1-20(2,3)17-7-8-18(28)27(25-17)11-10-26-9-5-4-6-16(26)14-24-19-22-12-15(21)13-23-19/h7-8,12-13,16H,4-6,9-11,14H2,1-3H3,(H,22,23,24)
InChIKeyOZZWXKOXOIKHKR-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.06
Rot. Bonds6

About 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one

2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one (PubChem CID 126937873) has the molecular formula C20H29BrN6O and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one
PubChem CID126937873
Molecular FormulaC20H29BrN6O
Molecular Weight449.40 g/mol
Exact Mass448.16
IUPAC Name2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCCCC2CNc2ncc(Br)cn2)n1
InChIInChI=1S/C20H29BrN6O/c1-20(2,3)17-7-8-18(28)27(25-17)11-10-26-9-5-4-6-16(26)14-24-19-22-12-15(21)13-23-19/h7-8,12-13,16H,4-6,9-11,14H2,1-3H3,(H,22,23,24)
InChIKeyOZZWXKOXOIKHKR-UHFFFAOYSA-N
XLogP3.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one with MolForge

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Related Compounds

6-tert-butyl-2-[2-[2-[(cyclobutylamino)methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937906
6-methyl-2-[2-[2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937746
6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937892
6-tert-butyl-2-[2-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937891
6-tert-butyl-2-[2-[2-[[(6-methylpyridazin-3-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937882
2-[2-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
CID 126937686
2-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methylamino]pyridine-3-carbonitrile
CID 126937867
2-[2-[2-[[(6-tert-butylpyridazin-3-yl)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
CID 126937711
N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 126937807
N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 126937798
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941
N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 126937849

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one?
The IUPAC name of 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one (CID 126937873) is 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one.
What is the SMILES notation for 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one?
The canonical SMILES for 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCCCC2CNc2ncc(Br)cn2)n1.
What is the InChIKey of 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one?
The InChIKey is OZZWXKOXOIKHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN6O/c1-20(2,3)17-7-8-18(28)27(25-17)11-10-26-9-5-4-6-16(26)14-24-19-22-12-15(21)13-23-19/h7-8,12-13,16H,4-6,9-11,14H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one?
2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one has a molecular weight of 449.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one is sourced from PubChem (CID 126937873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).