3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole

C20H22BrN5O — CID 133460661

IUPAC3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCCc1cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)nc(C)n1
InChIInChI=1S/C20H22BrN5O/c1-3-16-12-19(23-13(2)22-16)26-10-4-5-17(26)20-24-18(25-27-20)11-14-6-8-15(21)9-7-14/h6-9,12,17H,3-5,10-11H2,1-2H3
InChIKeyPYRPOAFXNCXXRH-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.43
Rot. Bonds5

About 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole

3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 133460661) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID133460661
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCCc1cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)nc(C)n1
InChIInChI=1S/C20H22BrN5O/c1-3-16-12-19(23-13(2)22-16)26-10-4-5-17(26)20-24-18(25-27-20)11-14-6-8-15(21)9-7-14/h6-9,12,17H,3-5,10-11H2,1-2H3
InChIKeyPYRPOAFXNCXXRH-UHFFFAOYSA-N
XLogP4.43
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75370572
4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine
CID 75370574
[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 166202227
(2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119323885
2-amino-1-[(2R)-2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 124700038
1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 119784058
3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 97212220
4-ethyl-6-[2-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylpyrimidine
CID 133461686
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-ethyl-2-methylpyrimidine
CID 133472487
3-[(4-fluorophenyl)methyl]-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53191893
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63346762
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 133460661) is 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole is CCc1cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)nc(C)n1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is PYRPOAFXNCXXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-3-16-12-19(23-13(2)22-16)26-10-4-5-17(26)20-24-18(25-27-20)11-14-6-8-15(21)9-7-14/h6-9,12,17H,3-5,10-11H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 428.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 133460661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).