5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde

C13H14N2O2S — CID 113372417

IUPAC5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde
SMILESCc1nc(SCc2ccc(C=O)o2)nc(C)c1C
InChIInChI=1S/C13H14N2O2S/c1-8-9(2)14-13(15-10(8)3)18-7-12-5-4-11(6-16)17-12/h4-6H,7H2,1-3H3
InChIKeyXSUQYMWWZNDVFB-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.10
Rot. Bonds4

About 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde

5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde (PubChem CID 113372417) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde
PubChem CID113372417
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde
SMILESCc1nc(SCc2ccc(C=O)o2)nc(C)c1C
InChIInChI=1S/C13H14N2O2S/c1-8-9(2)14-13(15-10(8)3)18-7-12-5-4-11(6-16)17-12/h4-6H,7H2,1-3H3
InChIKeyXSUQYMWWZNDVFB-UHFFFAOYSA-N
XLogP3.10
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.10
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 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde (CID 113372417) is 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde is Cc1nc(SCc2ccc(C=O)o2)nc(C)c1C.
What is the InChIKey of 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde?
The InChIKey is XSUQYMWWZNDVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-9(2)14-13(15-10(8)3)18-7-12-5-4-11(6-16)17-12/h4-6H,7H2,1-3H3.
What are the key properties of 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde?
5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde has a molecular weight of 262.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbaldehyde is sourced from PubChem (CID 113372417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).