2-pyrimidin-4-ylpropanedial

C7H6N2O2 — CID 3861108

IUPAC2-pyrimidin-4-ylpropanedial
SMILESO=CC(C=O)c1ccncn1
InChIInChI=1S/C7H6N2O2/c10-3-6(4-11)7-1-2-8-5-9-7/h1-6H
InChIKeyBQJUGEYYDDLNKB-UHFFFAOYSA-N
MW150.14 g/mol
LogP-0.04
Rot. Bonds3

About 2-pyrimidin-4-ylpropanedial

2-pyrimidin-4-ylpropanedial (PubChem CID 3861108) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 2-pyrimidin-4-ylpropanedial.

Molecular Properties

Compound Name2-pyrimidin-4-ylpropanedial
PubChem CID3861108
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name2-pyrimidin-4-ylpropanedial
SMILESO=CC(C=O)c1ccncn1
InChIInChI=1S/C7H6N2O2/c10-3-6(4-11)7-1-2-8-5-9-7/h1-6H
InChIKeyBQJUGEYYDDLNKB-UHFFFAOYSA-N
XLogP-0.04
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylpropanedial?
The IUPAC name of 2-pyrimidin-4-ylpropanedial (CID 3861108) is 2-pyrimidin-4-ylpropanedial.
What is the SMILES notation for 2-pyrimidin-4-ylpropanedial?
The canonical SMILES for 2-pyrimidin-4-ylpropanedial is O=CC(C=O)c1ccncn1.
What is the InChIKey of 2-pyrimidin-4-ylpropanedial?
The InChIKey is BQJUGEYYDDLNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c10-3-6(4-11)7-1-2-8-5-9-7/h1-6H.
What are the key properties of 2-pyrimidin-4-ylpropanedial?
2-pyrimidin-4-ylpropanedial has a molecular weight of 150.14 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-ylpropanedial is sourced from PubChem (CID 3861108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).