6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one

C15H23N3O2 — CID 91951723

IUPAC6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one
SMILESCc1c(CC(=O)N2CCCCCC2)nc(C)n(C)c1=O
InChIInChI=1S/C15H23N3O2/c1-11-13(16-12(2)17(3)15(11)20)10-14(19)18-8-6-4-5-7-9-18/h4-10H2,1-3H3
InChIKeyVPEATLRMLUNDPP-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.34
Rot. Bonds2

About 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one

6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one (PubChem CID 91951723) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one
PubChem CID91951723
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one
SMILESCc1c(CC(=O)N2CCCCCC2)nc(C)n(C)c1=O
InChIInChI=1S/C15H23N3O2/c1-11-13(16-12(2)17(3)15(11)20)10-14(19)18-8-6-4-5-7-9-18/h4-10H2,1-3H3
InChIKeyVPEATLRMLUNDPP-UHFFFAOYSA-N
XLogP1.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one?
The IUPAC name of 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one (CID 91951723) is 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one.
What is the SMILES notation for 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one?
The canonical SMILES for 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one is Cc1c(CC(=O)N2CCCCCC2)nc(C)n(C)c1=O.
What is the InChIKey of 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one?
The InChIKey is VPEATLRMLUNDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-13(16-12(2)17(3)15(11)20)10-14(19)18-8-6-4-5-7-9-18/h4-10H2,1-3H3.
What are the key properties of 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one?
6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one has a molecular weight of 277.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(azepan-1-yl)-2-oxoethyl]-2,3,5-trimethylpyrimidin-4-one is sourced from PubChem (CID 91951723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).