3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal

C7H6N2O3 — CID 169458809

IUPAC3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal
SMILESO=CC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C7H6N2O3/c10-3-1-2-5-6(11)8-4-9-7(5)12/h1-4H,(H2,8,9,11,12)
InChIKeyDPQUQWJVJZQELY-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.31
Rot. Bonds2

About 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal

3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal (PubChem CID 169458809) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal.

Molecular Properties

Compound Name3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal
PubChem CID169458809
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal
SMILESO=CC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C7H6N2O3/c10-3-1-2-5-6(11)8-4-9-7(5)12/h1-4H,(H2,8,9,11,12)
InChIKeyDPQUQWJVJZQELY-UHFFFAOYSA-N
XLogP-0.31
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal?
The IUPAC name of 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal (CID 169458809) is 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal.
What is the SMILES notation for 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal?
The canonical SMILES for 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal is O=CC=Cc1c(O)nc[nH]c1=O.
What is the InChIKey of 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal?
The InChIKey is DPQUQWJVJZQELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c10-3-1-2-5-6(11)8-4-9-7(5)12/h1-4H,(H2,8,9,11,12).
What are the key properties of 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal?
3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal has a molecular weight of 166.14 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal is sourced from PubChem (CID 169458809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).