2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde

C13H10N2O2S — CID 106601967

IUPAC2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(C2CSc3ccccc3O2)nc1
InChIInChI=1S/C13H10N2O2S/c16-7-9-5-14-13(15-6-9)11-8-18-12-4-2-1-3-10(12)17-11/h1-7,11H,8H2
InChIKeyTUUYCLBEODCYPH-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.51
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde (PubChem CID 106601967) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
PubChem CID106601967
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(C2CSc3ccccc3O2)nc1
InChIInChI=1S/C13H10N2O2S/c16-7-9-5-14-13(15-6-9)11-8-18-12-4-2-1-3-10(12)17-11/h1-7,11H,8H2
InChIKeyTUUYCLBEODCYPH-UHFFFAOYSA-N
XLogP2.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.51
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 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde (CID 106601967) is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde is O=Cc1cnc(C2CSc3ccccc3O2)nc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde?
The InChIKey is TUUYCLBEODCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-7-9-5-14-13(15-6-9)11-8-18-12-4-2-1-3-10(12)17-11/h1-7,11H,8H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde?
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde has a molecular weight of 258.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 106601967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).