4-octan-2-yloxy-1H-pyrimidin-6-one

C12H20N2O2 — CID 103240416

IUPAC4-octan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Oc1cc(=O)[nH]cn1
InChIInChI=1S/C12H20N2O2/c1-3-4-5-6-7-10(2)16-12-8-11(15)13-9-14-12/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyJHDMCOCDPXKFBZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.51
Rot. Bonds7

About 4-octan-2-yloxy-1H-pyrimidin-6-one

4-octan-2-yloxy-1H-pyrimidin-6-one (PubChem CID 103240416) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-octan-2-yloxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-octan-2-yloxy-1H-pyrimidin-6-one
PubChem CID103240416
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-octan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Oc1cc(=O)[nH]cn1
InChIInChI=1S/C12H20N2O2/c1-3-4-5-6-7-10(2)16-12-8-11(15)13-9-14-12/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyJHDMCOCDPXKFBZ-UHFFFAOYSA-N
XLogP2.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-octan-2-yloxy-1H-pyrimidin-6-one?
The IUPAC name of 4-octan-2-yloxy-1H-pyrimidin-6-one (CID 103240416) is 4-octan-2-yloxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-octan-2-yloxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-octan-2-yloxy-1H-pyrimidin-6-one is CCCCCCC(C)Oc1cc(=O)[nH]cn1.
What is the InChIKey of 4-octan-2-yloxy-1H-pyrimidin-6-one?
The InChIKey is JHDMCOCDPXKFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-4-5-6-7-10(2)16-12-8-11(15)13-9-14-12/h8-10H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 4-octan-2-yloxy-1H-pyrimidin-6-one?
4-octan-2-yloxy-1H-pyrimidin-6-one has a molecular weight of 224.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octan-2-yloxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103240416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).