2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one

C12H14N2O4 — CID 82064047

IUPAC2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one
SMILESCc1noc(C)c1COc1coc(CN)cc1=O
InChIInChI=1S/C12H14N2O4/c1-7-10(8(2)18-14-7)5-17-12-6-16-9(4-13)3-11(12)15/h3,6H,4-5,13H2,1-2H3
InChIKeyHDRLIICQLDXNSF-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.28
Rot. Bonds4

About 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one

2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one (PubChem CID 82064047) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one
PubChem CID82064047
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one
SMILESCc1noc(C)c1COc1coc(CN)cc1=O
InChIInChI=1S/C12H14N2O4/c1-7-10(8(2)18-14-7)5-17-12-6-16-9(4-13)3-11(12)15/h3,6H,4-5,13H2,1-2H3
InChIKeyHDRLIICQLDXNSF-UHFFFAOYSA-N
XLogP1.28
TPSA91.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanamine
CID 60878120
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]methanamine
CID 60879250
4-[(2-fluoro-3-methylphenoxy)methyl]-3,5-dimethyl-1,2-oxazole
CID 103988426
4-[(2-methoxy-4-methylphenoxy)methyl]-3,5-dimethyl-1,2-oxazole
CID 71103207
methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxybenzoate
CID 30234133
2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one
CID 82064033
[3-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanamine
CID 112607696
3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
CID 55025741
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]ethanone
CID 117052461
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]isoindole-1,3-dione
CID 67724723
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid
CID 114103458
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3,5-dimethylbenzaldehyde
CID 28825712

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one (CID 82064047) is 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one is Cc1noc(C)c1COc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one?
The InChIKey is HDRLIICQLDXNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-10(8(2)18-14-7)5-17-12-6-16-9(4-13)3-11(12)15/h3,6H,4-5,13H2,1-2H3.
What are the key properties of 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one?
2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one has a molecular weight of 250.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 82064047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).