4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one

C5H3Cl3N2O2 — CID 15185014

IUPAC4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C5H3Cl3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12)
InChIKeyABGRUNQFZVWESH-UHFFFAOYSA-N
MW229.45 g/mol
LogP1.30
Rot. Bonds

About 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one

4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one (PubChem CID 15185014) has the molecular formula C5H3Cl3N2O2 and a molecular weight of 229.45 g/mol. Its IUPAC name is 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one
PubChem CID15185014
Molecular FormulaC5H3Cl3N2O2
Molecular Weight229.45 g/mol
Exact Mass227.93
IUPAC Name4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C5H3Cl3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12)
InChIKeyABGRUNQFZVWESH-UHFFFAOYSA-N
XLogP1.30
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one (CID 15185014) is 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one is O=c1cc(O)nc(C(Cl)(Cl)Cl)[nH]1.
What is the InChIKey of 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one?
The InChIKey is ABGRUNQFZVWESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12).
What are the key properties of 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one?
4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one has a molecular weight of 229.45 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 15185014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).