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

C9H13N3O2 — CID 136957839

IUPAC4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCCOCC2)nc[nH]1
InChIInChI=1S/C9H13N3O2/c13-9-6-8(10-7-11-9)12-2-1-4-14-5-3-12/h6-7H,1-5H2,(H,10,11,13)
InChIKeyBWJUEGDHDDCCQY-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.00
Rot. Bonds1

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

4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136957839) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136957839
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCCOCC2)nc[nH]1
InChIInChI=1S/C9H13N3O2/c13-9-6-8(10-7-11-9)12-2-1-4-14-5-3-12/h6-7H,1-5H2,(H,10,11,13)
InChIKeyBWJUEGDHDDCCQY-UHFFFAOYSA-N
XLogP-0.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one (CID 136957839) is 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one is O=c1cc(N2CCCOCC2)nc[nH]1.
What is the InChIKey of 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is BWJUEGDHDDCCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-9-6-8(10-7-11-9)12-2-1-4-14-5-3-12/h6-7H,1-5H2,(H,10,11,13).
What are the key properties of 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one?
4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 195.22 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).