2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde

C20H17FN2O2S — CID 87992846

IUPAC2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
SMILESCSc1nccc(C(C=O)c2ccc(F)c(OCc3ccccc3)c2)n1
InChIInChI=1S/C20H17FN2O2S/c1-26-20-22-10-9-18(23-20)16(12-24)15-7-8-17(21)19(11-15)25-13-14-5-3-2-4-6-14/h2-12,16H,13H2,1H3
InChIKeyJOWGFIRYRLKSEJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.25
Rot. Bonds7

About 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde

2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde (PubChem CID 87992846) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
PubChem CID87992846
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
SMILESCSc1nccc(C(C=O)c2ccc(F)c(OCc3ccccc3)c2)n1
InChIInChI=1S/C20H17FN2O2S/c1-26-20-22-10-9-18(23-20)16(12-24)15-7-8-17(21)19(11-15)25-13-14-5-3-2-4-6-14/h2-12,16H,13H2,1H3
InChIKeyJOWGFIRYRLKSEJ-UHFFFAOYSA-N
XLogP4.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.25
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-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The IUPAC name of 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde (CID 87992846) is 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The canonical SMILES for 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde is CSc1nccc(C(C=O)c2ccc(F)c(OCc3ccccc3)c2)n1.
What is the InChIKey of 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The InChIKey is JOWGFIRYRLKSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c1-26-20-22-10-9-18(23-20)16(12-24)15-7-8-17(21)19(11-15)25-13-14-5-3-2-4-6-14/h2-12,16H,13H2,1H3.
What are the key properties of 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde has a molecular weight of 368.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-phenylmethoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde is sourced from PubChem (CID 87992846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).