5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one

C15H18BrClN6O — CID 171999847

IUPAC5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N2CCN(c3ncc(Br)cn3)CC2)c(Cl)c1=O
InChIInChI=1S/C15H18BrClN6O/c1-10(2)23-14(24)13(17)12(9-20-23)21-3-5-22(6-4-21)15-18-7-11(16)8-19-15/h7-10H,3-6H2,1-2H3
InChIKeyGNXBUYCLVVUJLR-UHFFFAOYSA-N
MW413.71 g/mol
LogP2.36
Rot. Bonds3

About 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one

5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 171999847) has the molecular formula C15H18BrClN6O and a molecular weight of 413.71 g/mol. Its IUPAC name is 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID171999847
Molecular FormulaC15H18BrClN6O
Molecular Weight413.71 g/mol
Exact Mass412.04
IUPAC Name5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N2CCN(c3ncc(Br)cn3)CC2)c(Cl)c1=O
InChIInChI=1S/C15H18BrClN6O/c1-10(2)23-14(24)13(17)12(9-20-23)21-3-5-22(6-4-21)15-18-7-11(16)8-19-15/h7-10H,3-6H2,1-2H3
InChIKeyGNXBUYCLVVUJLR-UHFFFAOYSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one (CID 171999847) is 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(N2CCN(c3ncc(Br)cn3)CC2)c(Cl)c1=O.
What is the InChIKey of 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is GNXBUYCLVVUJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN6O/c1-10(2)23-14(24)13(17)12(9-20-23)21-3-5-22(6-4-21)15-18-7-11(16)8-19-15/h7-10H,3-6H2,1-2H3.
What are the key properties of 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one?
5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 413.71 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 171999847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).