(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone

C18H19BrN6O2 — CID 55940834

IUPAC(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)c1
InChIInChI=1S/C18H19BrN6O2/c1-11-7-13(16(26)14(19)8-11)17(27)24-5-3-23(4-6-24)15-9-12(2)22-18-20-10-21-25(15)18/h7-10,26H,3-6H2,1-2H3
InChIKeyXRJBRLIMUIYDTG-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.17
Rot. Bonds2

About (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone

(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone (PubChem CID 55940834) has the molecular formula C18H19BrN6O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
PubChem CID55940834
Molecular FormulaC18H19BrN6O2
Molecular Weight431.29 g/mol
Exact Mass430.08
IUPAC Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)c1
InChIInChI=1S/C18H19BrN6O2/c1-11-7-13(16(26)14(19)8-11)17(27)24-5-3-23(4-6-24)15-9-12(2)22-18-20-10-21-25(15)18/h7-10,26H,3-6H2,1-2H3
InChIKeyXRJBRLIMUIYDTG-UHFFFAOYSA-N
XLogP2.17
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone (CID 55940834) is (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone is Cc1cc(Br)c(O)c(C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)c1.
What is the InChIKey of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The InChIKey is XRJBRLIMUIYDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O2/c1-11-7-13(16(26)14(19)8-11)17(27)24-5-3-23(4-6-24)15-9-12(2)22-18-20-10-21-25(15)18/h7-10,26H,3-6H2,1-2H3.
What are the key properties of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone has a molecular weight of 431.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55940834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).