4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde

C11H9N3O2 — CID 115028983

IUPAC4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde
SMILESO=Cc1ccc(Nc2cnc(=O)[nH]c2)cc1
InChIInChI=1S/C11H9N3O2/c15-7-8-1-3-9(4-2-8)14-10-5-12-11(16)13-6-10/h1-7,14H,(H,12,13,16)
InChIKeyMENKTMVKOHKADS-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.33
Rot. Bonds3

About 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde

4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde (PubChem CID 115028983) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde.

Molecular Properties

Compound Name4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde
PubChem CID115028983
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde
SMILESO=Cc1ccc(Nc2cnc(=O)[nH]c2)cc1
InChIInChI=1S/C11H9N3O2/c15-7-8-1-3-9(4-2-8)14-10-5-12-11(16)13-6-10/h1-7,14H,(H,12,13,16)
InChIKeyMENKTMVKOHKADS-UHFFFAOYSA-N
XLogP1.33
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde?
The IUPAC name of 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde (CID 115028983) is 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde.
What is the SMILES notation for 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde?
The canonical SMILES for 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde is O=Cc1ccc(Nc2cnc(=O)[nH]c2)cc1.
What is the InChIKey of 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde?
The InChIKey is MENKTMVKOHKADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-7-8-1-3-9(4-2-8)14-10-5-12-11(16)13-6-10/h1-7,14H,(H,12,13,16).
What are the key properties of 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde?
4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde has a molecular weight of 215.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-1H-pyrimidin-5-yl)amino]benzaldehyde is sourced from PubChem (CID 115028983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).