2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

C20H23BrN6O2 — CID 55853078

IUPAC2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)c(Br)c1
InChIInChI=1S/C20H23BrN6O2/c1-13-4-5-17(16(21)10-13)29-15(3)19(28)26-8-6-25(7-9-26)18-11-14(2)24-20-22-12-23-27(18)20/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyYOIYDTVVPZNLNS-UHFFFAOYSA-N
MW459.35 g/mol
LogP2.62
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (PubChem CID 55853078) has the molecular formula C20H23BrN6O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
PubChem CID55853078
Molecular FormulaC20H23BrN6O2
Molecular Weight459.35 g/mol
Exact Mass458.11
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)c(Br)c1
InChIInChI=1S/C20H23BrN6O2/c1-13-4-5-17(16(21)10-13)29-15(3)19(28)26-8-6-25(7-9-26)18-11-14(2)24-20-22-12-23-27(18)20/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyYOIYDTVVPZNLNS-UHFFFAOYSA-N
XLogP2.62
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (CID 55853078) is 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is Cc1ccc(OC(C)C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The InChIKey is YOIYDTVVPZNLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O2/c1-13-4-5-17(16(21)10-13)29-15(3)19(28)26-8-6-25(7-9-26)18-11-14(2)24-20-22-12-23-27(18)20/h4-5,10-12,15H,6-9H2,1-3H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one has a molecular weight of 459.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55853078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).