1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde

C13H9N3O2 — CID 1481670

IUPAC1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nccc(-c2ccco2)n1
InChIInChI=1S/C13H9N3O2/c17-9-10-3-1-7-16(10)13-14-6-5-11(15-13)12-4-2-8-18-12/h1-9H
InChIKeyIOSXYJXHRLBSBR-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.34
Rot. Bonds3

About 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde

1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde (PubChem CID 1481670) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde
PubChem CID1481670
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nccc(-c2ccco2)n1
InChIInChI=1S/C13H9N3O2/c17-9-10-3-1-7-16(10)13-14-6-5-11(15-13)12-4-2-8-18-12/h1-9H
InChIKeyIOSXYJXHRLBSBR-UHFFFAOYSA-N
XLogP2.34
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde (CID 1481670) is 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde is O=Cc1cccn1-c1nccc(-c2ccco2)n1.
What is the InChIKey of 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde?
The InChIKey is IOSXYJXHRLBSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-9-10-3-1-7-16(10)13-14-6-5-11(15-13)12-4-2-8-18-12/h1-9H.
What are the key properties of 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde?
1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde has a molecular weight of 239.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 1481670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).