5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one

C12H17N3O2 — CID 117002311

IUPAC5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one
SMILESCNCC1COC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C12H17N3O2/c1-13-6-11-8-15(12(16)17-9-11)7-10-2-4-14-5-3-10/h2-5,11,13H,6-9H2,1H3
InChIKeySXEDKGVIOMBZBA-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.87
Rot. Bonds4

About 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one

5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one (PubChem CID 117002311) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one
PubChem CID117002311
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one
SMILESCNCC1COC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C12H17N3O2/c1-13-6-11-8-15(12(16)17-9-11)7-10-2-4-14-5-3-10/h2-5,11,13H,6-9H2,1H3
InChIKeySXEDKGVIOMBZBA-UHFFFAOYSA-N
XLogP0.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid
CID 117002150
2-[2-oxo-3-(pyridin-3-ylmethyl)-1,3-oxazinan-5-yl]acetic acid
CID 117002153
(5S)-3-benzyl-5-methyl-1,3-oxazinan-2-one
CID 122420073
5-(methylaminomethyl)-3-(2-methylphenyl)-1,3-oxazinan-2-one
CID 117002319
1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one
CID 117016152
4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one
CID 91585718
5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one
CID 20590048
5-[2-(methylamino)ethyl]-3-(3-methylbutyl)-1,3-oxazinan-2-one
CID 117002464
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851251
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344
4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one
CID 91420252
N-(3-acetamidophenyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 113184138

Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one?
The IUPAC name of 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one (CID 117002311) is 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one is CNCC1COC(=O)N(Cc2ccncc2)C1.
What is the InChIKey of 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one?
The InChIKey is SXEDKGVIOMBZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-6-11-8-15(12(16)17-9-11)7-10-2-4-14-5-3-10/h2-5,11,13H,6-9H2,1H3.
What are the key properties of 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one?
5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 117002311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).