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

C18H17BrClN5O — CID 75370572

IUPAC3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1nc(Cl)cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)n1
InChIInChI=1S/C18H17BrClN5O/c1-11-21-15(20)10-17(22-11)25-8-2-3-14(25)18-23-16(24-26-18)9-12-4-6-13(19)7-5-12/h4-7,10,14H,2-3,8-9H2,1H3
InChIKeyPEUSJJPMEIZKDA-UHFFFAOYSA-N
MW434.73 g/mol
LogP4.52
Rot. Bonds4

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

3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 75370572) has the molecular formula C18H17BrClN5O and a molecular weight of 434.73 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID75370572
Molecular FormulaC18H17BrClN5O
Molecular Weight434.73 g/mol
Exact Mass433.03
IUPAC Name3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1nc(Cl)cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)n1
InChIInChI=1S/C18H17BrClN5O/c1-11-21-15(20)10-17(22-11)25-8-2-3-14(25)18-23-16(24-26-18)9-12-4-6-13(19)7-5-12/h4-7,10,14H,2-3,8-9H2,1H3
InChIKeyPEUSJJPMEIZKDA-UHFFFAOYSA-N
XLogP4.52
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.73
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine
CID 75370574
3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 133460661
[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 166202227
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
(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-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63346762
1-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]ethanol
CID 121201735
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141
4-chloro-2-methyl-6-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]pyrimidine
CID 95789765
4-chloro-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 51131874

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 75370572) is 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1nc(Cl)cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)n1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is PEUSJJPMEIZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN5O/c1-11-21-15(20)10-17(22-11)25-8-2-3-14(25)18-23-16(24-26-18)9-12-4-6-13(19)7-5-12/h4-7,10,14H,2-3,8-9H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 434.73 g/mol, XLogP of 4.52, 4 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-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 75370572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).