3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C21H25BrN6O — CID 34908079

IUPAC3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc(N2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)nc(C(C)C)n1
InChIInChI=1S/C21H25BrN6O/c1-14(2)20-23-15(3)11-18(24-20)28-9-7-27(8-10-28)13-19-25-21(26-29-19)16-5-4-6-17(22)12-16/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyPZDJAOJEIAQRLS-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.04
Rot. Bonds5

About 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 34908079) has the molecular formula C21H25BrN6O and a molecular weight of 457.38 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID34908079
Molecular FormulaC21H25BrN6O
Molecular Weight457.38 g/mol
Exact Mass456.13
IUPAC Name3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc(N2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)nc(C(C)C)n1
InChIInChI=1S/C21H25BrN6O/c1-14(2)20-23-15(3)11-18(24-20)28-9-7-27(8-10-28)13-19-25-21(26-29-19)16-5-4-6-17(22)12-16/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyPZDJAOJEIAQRLS-UHFFFAOYSA-N
XLogP4.04
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 34908079) is 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cc(N2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)nc(C(C)C)n1.
What is the InChIKey of 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is PZDJAOJEIAQRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O/c1-14(2)20-23-15(3)11-18(24-20)28-9-7-27(8-10-28)13-19-25-21(26-29-19)16-5-4-6-17(22)12-16/h4-6,11-12,14H,7-10,13H2,1-3H3.
What are the key properties of 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 457.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 34908079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).