5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine

C11H14BrN5O2 — CID 71995955

IUPAC5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
SMILESCCOC(C)c1noc(CNc2ncc(Br)cn2)n1
InChIInChI=1S/C11H14BrN5O2/c1-3-18-7(2)10-16-9(19-17-10)6-15-11-13-4-8(12)5-14-11/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)
InChIKeyJSSRJNVTJOSPMV-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.33
Rot. Bonds6

About 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine

5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine (PubChem CID 71995955) has the molecular formula C11H14BrN5O2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
PubChem CID71995955
Molecular FormulaC11H14BrN5O2
Molecular Weight328.17 g/mol
Exact Mass327.03
IUPAC Name5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
SMILESCCOC(C)c1noc(CNc2ncc(Br)cn2)n1
InChIInChI=1S/C11H14BrN5O2/c1-3-18-7(2)10-16-9(19-17-10)6-15-11-13-4-8(12)5-14-11/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)
InChIKeyJSSRJNVTJOSPMV-UHFFFAOYSA-N
XLogP2.33
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 64539019
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 64539003
1-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 64538990
2,6-dichloro-N-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 96523969
3-[(1R)-1-ethoxyethyl]-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 95770468
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 64534643
3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 64540032
3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79200735
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111513626
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511704
5-[[4-(5-bromo-3-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 133324968
1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111492117

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine (CID 71995955) is 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine is CCOC(C)c1noc(CNc2ncc(Br)cn2)n1.
What is the InChIKey of 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine?
The InChIKey is JSSRJNVTJOSPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O2/c1-3-18-7(2)10-16-9(19-17-10)6-15-11-13-4-8(12)5-14-11/h4-5,7H,3,6H2,1-2H3,(H,13,14,15).
What are the key properties of 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine?
5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine has a molecular weight of 328.17 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 71995955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).