5-chloro-4-octoxy-1H-pyrimidin-6-one

C12H19ClN2O2 — CID 114675892

IUPAC5-chloro-4-octoxy-1H-pyrimidin-6-one
SMILESCCCCCCCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H19ClN2O2/c1-2-3-4-5-6-7-8-17-12-10(13)11(16)14-9-15-12/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyQWYTZXHJPLMIEN-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.16
Rot. Bonds8

About 5-chloro-4-octoxy-1H-pyrimidin-6-one

5-chloro-4-octoxy-1H-pyrimidin-6-one (PubChem CID 114675892) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 5-chloro-4-octoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-octoxy-1H-pyrimidin-6-one
PubChem CID114675892
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name5-chloro-4-octoxy-1H-pyrimidin-6-one
SMILESCCCCCCCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H19ClN2O2/c1-2-3-4-5-6-7-8-17-12-10(13)11(16)14-9-15-12/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyQWYTZXHJPLMIEN-UHFFFAOYSA-N
XLogP3.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.16
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 5-chloro-4-octoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-octoxy-1H-pyrimidin-6-one (CID 114675892) is 5-chloro-4-octoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-octoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-octoxy-1H-pyrimidin-6-one is CCCCCCCCOc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-octoxy-1H-pyrimidin-6-one?
The InChIKey is QWYTZXHJPLMIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-2-3-4-5-6-7-8-17-12-10(13)11(16)14-9-15-12/h9H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-4-octoxy-1H-pyrimidin-6-one?
5-chloro-4-octoxy-1H-pyrimidin-6-one has a molecular weight of 258.75 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-octoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114675892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).