3-(1,4-oxazepan-2-yl)pyrimidin-4-one

C9H13N3O2 — CID 67283089

IUPAC3-(1,4-oxazepan-2-yl)pyrimidin-4-one
SMILESO=c1ccncn1C1CNCCCO1
InChIInChI=1S/C9H13N3O2/c13-8-2-4-11-7-12(8)9-6-10-3-1-5-14-9/h2,4,7,9-10H,1,3,5-6H2
InChIKeyRQODWJKYULVUJL-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.25
Rot. Bonds1

About 3-(1,4-oxazepan-2-yl)pyrimidin-4-one

3-(1,4-oxazepan-2-yl)pyrimidin-4-one (PubChem CID 67283089) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(1,4-oxazepan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,4-oxazepan-2-yl)pyrimidin-4-one
PubChem CID67283089
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-(1,4-oxazepan-2-yl)pyrimidin-4-one
SMILESO=c1ccncn1C1CNCCCO1
InChIInChI=1S/C9H13N3O2/c13-8-2-4-11-7-12(8)9-6-10-3-1-5-14-9/h2,4,7,9-10H,1,3,5-6H2
InChIKeyRQODWJKYULVUJL-UHFFFAOYSA-N
XLogP-0.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-oxazepan-2-yl)pyrimidin-4-one?
The IUPAC name of 3-(1,4-oxazepan-2-yl)pyrimidin-4-one (CID 67283089) is 3-(1,4-oxazepan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 3-(1,4-oxazepan-2-yl)pyrimidin-4-one?
The canonical SMILES for 3-(1,4-oxazepan-2-yl)pyrimidin-4-one is O=c1ccncn1C1CNCCCO1.
What is the InChIKey of 3-(1,4-oxazepan-2-yl)pyrimidin-4-one?
The InChIKey is RQODWJKYULVUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-8-2-4-11-7-12(8)9-6-10-3-1-5-14-9/h2,4,7,9-10H,1,3,5-6H2.
What are the key properties of 3-(1,4-oxazepan-2-yl)pyrimidin-4-one?
3-(1,4-oxazepan-2-yl)pyrimidin-4-one has a molecular weight of 195.22 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-oxazepan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 67283089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).