4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine

C17H16BrClN6O — CID 75370574

IUPAC4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)n1
InChIInChI=1S/C17H16BrClN6O/c18-11-5-3-10(4-6-11)8-14-22-16(26-24-14)12-2-1-7-25(12)15-9-13(19)21-17(20)23-15/h3-6,9,12H,1-2,7-8H2,(H2,20,21,23)
InChIKeyQQBMBALOEJTTDA-UHFFFAOYSA-N
MW435.71 g/mol
LogP3.79
Rot. Bonds4

About 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine

4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine (PubChem CID 75370574) has the molecular formula C17H16BrClN6O and a molecular weight of 435.71 g/mol. Its IUPAC name is 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine
PubChem CID75370574
Molecular FormulaC17H16BrClN6O
Molecular Weight435.71 g/mol
Exact Mass434.03
IUPAC Name4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)n1
InChIInChI=1S/C17H16BrClN6O/c18-11-5-3-10(4-6-11)8-14-22-16(26-24-14)12-2-1-7-25(12)15-9-13(19)21-17(20)23-15/h3-6,9,12H,1-2,7-8H2,(H2,20,21,23)
InChIKeyQQBMBALOEJTTDA-UHFFFAOYSA-N
XLogP3.79
TPSA93.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine?
The IUPAC name of 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine (CID 75370574) is 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine is Nc1nc(Cl)cc(N2CCCC2c2nc(Cc3ccc(Br)cc3)no2)n1.
What is the InChIKey of 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine?
The InChIKey is QQBMBALOEJTTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN6O/c18-11-5-3-10(4-6-11)8-14-22-16(26-24-14)12-2-1-7-25(12)15-9-13(19)21-17(20)23-15/h3-6,9,12H,1-2,7-8H2,(H2,20,21,23).
What are the key properties of 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine?
4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine has a molecular weight of 435.71 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine is sourced from PubChem (CID 75370574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).