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

C7H6N2O2 — CID 169458663

IUPAC3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal
SMILESO=CC=Cc1cnc[nH]c1=O
InChIInChI=1S/C7H6N2O2/c10-3-1-2-6-4-8-5-9-7(6)11/h1-5H,(H,8,9,11)
InChIKeyCCJPOAHYMRPVPX-UHFFFAOYSA-N
MW150.14 g/mol
LogP-0.02
Rot. Bonds2

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

3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal (PubChem CID 169458663) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal.

Molecular Properties

Compound Name3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal
PubChem CID169458663
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal
SMILESO=CC=Cc1cnc[nH]c1=O
InChIInChI=1S/C7H6N2O2/c10-3-1-2-6-4-8-5-9-7(6)11/h1-5H,(H,8,9,11)
InChIKeyCCJPOAHYMRPVPX-UHFFFAOYSA-N
XLogP-0.02
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal?
The IUPAC name of 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal (CID 169458663) is 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal.
What is the SMILES notation for 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal?
The canonical SMILES for 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal is O=CC=Cc1cnc[nH]c1=O.
What is the InChIKey of 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal?
The InChIKey is CCJPOAHYMRPVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c10-3-1-2-6-4-8-5-9-7(6)11/h1-5H,(H,8,9,11).
What are the key properties of 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal?
3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal has a molecular weight of 150.14 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal is sourced from PubChem (CID 169458663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).