5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde

C14H13FN2OS — CID 65041385

IUPAC5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde
SMILESCc1nc(Sc2ccc(F)cc2C=O)nc(C)c1C
InChIInChI=1S/C14H13FN2OS/c1-8-9(2)16-14(17-10(8)3)19-13-5-4-12(15)6-11(13)7-18/h4-7H,1-3H3
InChIKeySREAKAGDRWROPJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.50
Rot. Bonds3

About 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde

5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde (PubChem CID 65041385) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde
PubChem CID65041385
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde
SMILESCc1nc(Sc2ccc(F)cc2C=O)nc(C)c1C
InChIInChI=1S/C14H13FN2OS/c1-8-9(2)16-14(17-10(8)3)19-13-5-4-12(15)6-11(13)7-18/h4-7H,1-3H3
InChIKeySREAKAGDRWROPJ-UHFFFAOYSA-N
XLogP3.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-pyrimidin-4-ylsulfanylbenzaldehyde
CID 63801901
5-fluoro-2-naphthalen-2-ylsulfanylbenzaldehyde
CID 63802214
5-fluoro-2-pyridin-2-ylsulfanylbenzaldehyde
CID 63803028
5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
CID 63802367
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 40789946
2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde
CID 88622742
5-fluoro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 63802715
5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 63802028
3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65041084
5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
CID 134639432
4-fluoro-2-methylbenzaldehyde
CID 2783217
5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylfuran-2-carbaldehyde
CID 65041485

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde?
The IUPAC name of 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde (CID 65041385) is 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde?
The canonical SMILES for 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde is Cc1nc(Sc2ccc(F)cc2C=O)nc(C)c1C.
What is the InChIKey of 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde?
The InChIKey is SREAKAGDRWROPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-8-9(2)16-14(17-10(8)3)19-13-5-4-12(15)6-11(13)7-18/h4-7H,1-3H3.
What are the key properties of 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde?
5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde has a molecular weight of 276.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 65041385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).