6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde

C9H11N3O2 — CID 136864167

IUPAC6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde
SMILESO=Cc1c(N2CCCC2)nc[nH]c1=O
InChIInChI=1S/C9H11N3O2/c13-5-7-8(10-6-11-9(7)14)12-3-1-2-4-12/h5-6H,1-4H2,(H,10,11,14)
InChIKeyOTNURVUBHBGEEL-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.18
Rot. Bonds2

About 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde

6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde (PubChem CID 136864167) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde
PubChem CID136864167
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde
SMILESO=Cc1c(N2CCCC2)nc[nH]c1=O
InChIInChI=1S/C9H11N3O2/c13-5-7-8(10-6-11-9(7)14)12-3-1-2-4-12/h5-6H,1-4H2,(H,10,11,14)
InChIKeyOTNURVUBHBGEEL-UHFFFAOYSA-N
XLogP0.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.18
H-Bond Donors ≤ 51
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 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde (CID 136864167) is 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde is O=Cc1c(N2CCCC2)nc[nH]c1=O.
What is the InChIKey of 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde?
The InChIKey is OTNURVUBHBGEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c13-5-7-8(10-6-11-9(7)14)12-3-1-2-4-12/h5-6H,1-4H2,(H,10,11,14).
What are the key properties of 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde?
6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde has a molecular weight of 193.21 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 136864167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).