1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one

C13H19N3O2 — CID 114217474

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(CC(=O)N2CCCCCC2)c(=O)n1
InChIInChI=1S/C13H19N3O2/c1-11-6-9-16(13(18)14-11)10-12(17)15-7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3
InChIKeyWVBBUCMJRFFXTP-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.95
Rot. Bonds2

About 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one

1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one (PubChem CID 114217474) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one
PubChem CID114217474
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(CC(=O)N2CCCCCC2)c(=O)n1
InChIInChI=1S/C13H19N3O2/c1-11-6-9-16(13(18)14-11)10-12(17)15-7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3
InChIKeyWVBBUCMJRFFXTP-UHFFFAOYSA-N
XLogP0.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one (CID 114217474) is 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one is Cc1ccn(CC(=O)N2CCCCCC2)c(=O)n1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one?
The InChIKey is WVBBUCMJRFFXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-11-6-9-16(13(18)14-11)10-12(17)15-7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one?
1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one is sourced from PubChem (CID 114217474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).