5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one

C15H23N3O3 — CID 116635867

IUPAC5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CCCCCC1CO
InChIInChI=1S/C15H23N3O3/c1-10-13(11(2)17-15(21)16-10)8-14(20)18-7-5-3-4-6-12(18)9-19/h12,19H,3-9H2,1-2H3,(H,16,17,21)
InChIKeyRWLKQWGXEWSGHC-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.69
Rot. Bonds3

About 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one

5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 116635867) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID116635867
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CCCCCC1CO
InChIInChI=1S/C15H23N3O3/c1-10-13(11(2)17-15(21)16-10)8-14(20)18-7-5-3-4-6-12(18)9-19/h12,19H,3-9H2,1-2H3,(H,16,17,21)
InChIKeyRWLKQWGXEWSGHC-UHFFFAOYSA-N
XLogP0.69
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one with MolForge

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Related Compounds

5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 9406447
5-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102784992
(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137558
4,6-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrimidin-2-one
CID 60692290
1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
CID 97156000
5-[2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 106837071
4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-2-one
CID 60692369
4,6-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrimidin-2-one
CID 60675896
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222
3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359556
5-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102958620
5-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 114680293

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one (CID 116635867) is 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one is Cc1nc(=O)[nH]c(C)c1CC(=O)N1CCCCCC1CO.
What is the InChIKey of 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is RWLKQWGXEWSGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10-13(11(2)17-15(21)16-10)8-14(20)18-7-5-3-4-6-12(18)9-19/h12,19H,3-9H2,1-2H3,(H,16,17,21).
What are the key properties of 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one?
5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one has a molecular weight of 293.37 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 116635867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).