[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C16H20N4O3 — CID 118020544

IUPAC[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC(C)COC2CO)c1
InChIInChI=1S/C16H20N4O3/c1-11-3-4-14(20-17-5-6-18-20)13(7-11)16(22)19-8-12(2)10-23-15(19)9-21/h3-7,12,15,21H,8-10H2,1-2H3
InChIKeyXRHQUGWNTXYCGK-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.00
Rot. Bonds3

About [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118020544) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118020544
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC(C)COC2CO)c1
InChIInChI=1S/C16H20N4O3/c1-11-3-4-14(20-17-5-6-18-20)13(7-11)16(22)19-8-12(2)10-23-15(19)9-21/h3-7,12,15,21H,8-10H2,1-2H3
InChIKeyXRHQUGWNTXYCGK-UHFFFAOYSA-N
XLogP1.00
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118020544) is [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC(C)COC2CO)c1.
What is the InChIKey of [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XRHQUGWNTXYCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-3-4-14(20-17-5-6-18-20)13(7-11)16(22)19-8-12(2)10-23-15(19)9-21/h3-7,12,15,21H,8-10H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 316.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118020544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).