1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one

C13H19N3O3 — CID 116636283

IUPAC1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCCCCC1CO
InChIInChI=1S/C13H19N3O3/c17-10-11-5-2-1-3-8-16(11)12(18)9-15-7-4-6-14-13(15)19/h4,6-7,11,17H,1-3,5,8-10H2
InChIKeyHPRFFPPRINIJHR-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.01
Rot. Bonds3

About 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 116636283) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID116636283
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCCCCC1CO
InChIInChI=1S/C13H19N3O3/c17-10-11-5-2-1-3-8-16(11)12(18)9-15-7-4-6-14-13(15)19/h4,6-7,11,17H,1-3,5,8-10H2
InChIKeyHPRFFPPRINIJHR-UHFFFAOYSA-N
XLogP0.01
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(Hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 43430309
1-[2-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 62468256
1-[2-(2-Oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid
CID 64559921
N-(2-hydroxycyclohexyl)-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
CID 102635565
N-(2-hydroxycycloheptyl)-2-(2-oxopyrimidin-1-yl)acetamide
CID 104282505

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one (CID 116636283) is 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one is O=C(Cn1cccnc1=O)N1CCCCCC1CO.
What is the InChIKey of 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is HPRFFPPRINIJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c17-10-11-5-2-1-3-8-16(11)12(18)9-15-7-4-6-14-13(15)19/h4,6-7,11,17H,1-3,5,8-10H2.
What are the key properties of 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 265.31 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 116636283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).