2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one

C9H13N3O2 — CID 67283090

IUPAC2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C2COCCCN2)[nH]1
InChIInChI=1S/C9H13N3O2/c13-8-2-4-11-9(12-8)7-6-14-5-1-3-10-7/h2,4,7,10H,1,3,5-6H2,(H,11,12,13)
InChIKeyZJCZMGONEZADFU-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.18
Rot. Bonds1

About 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one

2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one (PubChem CID 67283090) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one
PubChem CID67283090
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C2COCCCN2)[nH]1
InChIInChI=1S/C9H13N3O2/c13-8-2-4-11-9(12-8)7-6-14-5-1-3-10-7/h2,4,7,10H,1,3,5-6H2,(H,11,12,13)
InChIKeyZJCZMGONEZADFU-UHFFFAOYSA-N
XLogP-0.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one (CID 67283090) is 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one is O=c1ccnc(C2COCCCN2)[nH]1.
What is the InChIKey of 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is ZJCZMGONEZADFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-8-2-4-11-9(12-8)7-6-14-5-1-3-10-7/h2,4,7,10H,1,3,5-6H2,(H,11,12,13).
What are the key properties of 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one?
2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 195.22 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 67283090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).