2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine

C17H19N5O3 — CID 126814187

IUPAC2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
SMILESCOc1ncc(-c2noc(-c3ccc(COC(C)C)cc3)n2)c(N)n1
InChIInChI=1S/C17H19N5O3/c1-10(2)24-9-11-4-6-12(7-5-11)16-21-15(22-25-16)13-8-19-17(23-3)20-14(13)18/h4-8,10H,9H2,1-3H3,(H2,18,19,20)
InChIKeyVKJSSQCSWKWDFI-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.71
Rot. Bonds6

About 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine

2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine (PubChem CID 126814187) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
PubChem CID126814187
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
SMILESCOc1ncc(-c2noc(-c3ccc(COC(C)C)cc3)n2)c(N)n1
InChIInChI=1S/C17H19N5O3/c1-10(2)24-9-11-4-6-12(7-5-11)16-21-15(22-25-16)13-8-19-17(23-3)20-14(13)18/h4-8,10H,9H2,1-3H3,(H2,18,19,20)
InChIKeyVKJSSQCSWKWDFI-UHFFFAOYSA-N
XLogP2.71
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-5-(propan-2-yloxymethyl)pyrimidine
CID 134164833
[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]methanol
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1-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634516
3-methoxy-5-(4-methoxyphenyl)-1,2,4-oxadiazole
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CID 19330837
5-(4-fluorophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 83287470
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
5-(4-methoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 5152913
5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine
CID 75458025
[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol
CID 68649097

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine (CID 126814187) is 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine is COc1ncc(-c2noc(-c3ccc(COC(C)C)cc3)n2)c(N)n1.
What is the InChIKey of 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine?
The InChIKey is VKJSSQCSWKWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-10(2)24-9-11-4-6-12(7-5-11)16-21-15(22-25-16)13-8-19-17(23-3)20-14(13)18/h4-8,10H,9H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine?
2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine has a molecular weight of 341.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-[4-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 126814187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).