4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one

C8H9ClN2O2 — CID 114676381

IUPAC4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one
SMILESC/C=C/COc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h2-3,5H,4H2,1H3,(H,10,11,12)/b3-2+
InChIKeySUUDXLWGZICDSD-NSCUHMNNSA-N
MW200.63 g/mol
LogP1.38
Rot. Bonds3

About 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one

4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one (PubChem CID 114676381) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one
PubChem CID114676381
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one
SMILESC/C=C/COc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h2-3,5H,4H2,1H3,(H,10,11,12)/b3-2+
InChIKeySUUDXLWGZICDSD-NSCUHMNNSA-N
XLogP1.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one (CID 114676381) is 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one is C/C=C/COc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is SUUDXLWGZICDSD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h2-3,5H,4H2,1H3,(H,10,11,12)/b3-2+.
What are the key properties of 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one?
4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 200.63 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114676381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).