3-hydroxy-2-pyrimidin-4-ylinden-1-one

C13H8N2O2 — CID 135507037

IUPAC3-hydroxy-2-pyrimidin-4-ylinden-1-one
SMILESO=C1C(c2ccncn2)=C(O)c2ccccc21
InChIInChI=1S/C13H8N2O2/c16-12-8-3-1-2-4-9(8)13(17)11(12)10-5-6-14-7-15-10/h1-7,16H
InChIKeyWYDXBUNHBPPCCP-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.10
Rot. Bonds1

About 3-hydroxy-2-pyrimidin-4-ylinden-1-one

3-hydroxy-2-pyrimidin-4-ylinden-1-one (PubChem CID 135507037) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-hydroxy-2-pyrimidin-4-ylinden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-pyrimidin-4-ylinden-1-one
PubChem CID135507037
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Name3-hydroxy-2-pyrimidin-4-ylinden-1-one
SMILESO=C1C(c2ccncn2)=C(O)c2ccccc21
InChIInChI=1S/C13H8N2O2/c16-12-8-3-1-2-4-9(8)13(17)11(12)10-5-6-14-7-15-10/h1-7,16H
InChIKeyWYDXBUNHBPPCCP-UHFFFAOYSA-N
XLogP2.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-pyrimidin-4-ylinden-1-one?
The IUPAC name of 3-hydroxy-2-pyrimidin-4-ylinden-1-one (CID 135507037) is 3-hydroxy-2-pyrimidin-4-ylinden-1-one.
What is the SMILES notation for 3-hydroxy-2-pyrimidin-4-ylinden-1-one?
The canonical SMILES for 3-hydroxy-2-pyrimidin-4-ylinden-1-one is O=C1C(c2ccncn2)=C(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-pyrimidin-4-ylinden-1-one?
The InChIKey is WYDXBUNHBPPCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c16-12-8-3-1-2-4-9(8)13(17)11(12)10-5-6-14-7-15-10/h1-7,16H.
What are the key properties of 3-hydroxy-2-pyrimidin-4-ylinden-1-one?
3-hydroxy-2-pyrimidin-4-ylinden-1-one has a molecular weight of 224.22 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-pyrimidin-4-ylinden-1-one is sourced from PubChem (CID 135507037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).