5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine

C17H18BrN5O3 — CID 75458025

IUPAC5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1ncc(-c2noc(C(C)Oc3ccc(C)cc3Br)n2)c(N)n1
InChIInChI=1S/C17H18BrN5O3/c1-9-4-5-13(12(18)6-9)25-10(2)17-22-16(23-26-17)11-7-20-14(8-24-3)21-15(11)19/h4-7,10H,8H2,1-3H3,(H2,19,20,21)
InChIKeySQALJEOOGMEONN-UHFFFAOYSA-N
MW420.27 g/mol
LogP3.47
Rot. Bonds6

About 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine

5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine (PubChem CID 75458025) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine
PubChem CID75458025
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1ncc(-c2noc(C(C)Oc3ccc(C)cc3Br)n2)c(N)n1
InChIInChI=1S/C17H18BrN5O3/c1-9-4-5-13(12(18)6-9)25-10(2)17-22-16(23-26-17)11-7-20-14(8-24-3)21-15(11)19/h4-7,10H,8H2,1-3H3,(H2,19,20,21)
InChIKeySQALJEOOGMEONN-UHFFFAOYSA-N
XLogP3.47
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine (CID 75458025) is 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine is COCc1ncc(-c2noc(C(C)Oc3ccc(C)cc3Br)n2)c(N)n1.
What is the InChIKey of 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is SQALJEOOGMEONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-9-4-5-13(12(18)6-9)25-10(2)17-22-16(23-26-17)11-7-20-14(8-24-3)21-15(11)19/h4-7,10H,8H2,1-3H3,(H2,19,20,21).
What are the key properties of 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine?
5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 420.27 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 75458025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).