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

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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).