pyrimidin-4-yl octanoate

C12H18N2O2 — CID 163377841

IUPACpyrimidin-4-yl octanoate
SMILESCCCCCCCC(=O)Oc1ccncn1
InChIInChI=1S/C12H18N2O2/c1-2-3-4-5-6-7-12(15)16-11-8-9-13-10-14-11/h8-10H,2-7H2,1H3
InChIKeyDYTPQGXZVGVQIX-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.74
Rot. Bonds7

About pyrimidin-4-yl octanoate

pyrimidin-4-yl octanoate (PubChem CID 163377841) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is pyrimidin-4-yl octanoate.

Molecular Properties

Compound Namepyrimidin-4-yl octanoate
PubChem CID163377841
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namepyrimidin-4-yl octanoate
SMILESCCCCCCCC(=O)Oc1ccncn1
InChIInChI=1S/C12H18N2O2/c1-2-3-4-5-6-7-12(15)16-11-8-9-13-10-14-11/h8-10H,2-7H2,1H3
InChIKeyDYTPQGXZVGVQIX-UHFFFAOYSA-N
XLogP2.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 pyrimidin-4-yl octanoate?
The IUPAC name of pyrimidin-4-yl octanoate (CID 163377841) is pyrimidin-4-yl octanoate.
What is the SMILES notation for pyrimidin-4-yl octanoate?
The canonical SMILES for pyrimidin-4-yl octanoate is CCCCCCCC(=O)Oc1ccncn1.
What is the InChIKey of pyrimidin-4-yl octanoate?
The InChIKey is DYTPQGXZVGVQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-3-4-5-6-7-12(15)16-11-8-9-13-10-14-11/h8-10H,2-7H2,1H3.
What are the key properties of pyrimidin-4-yl octanoate?
pyrimidin-4-yl octanoate has a molecular weight of 222.29 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-yl octanoate is sourced from PubChem (CID 163377841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).