(2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde

C7H6F2N2O2 — CID 154942148

IUPAC(2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde
SMILESCOc1ncnc([C@H](F)C=O)c1F
InChIInChI=1S/C7H6F2N2O2/c1-13-7-5(9)6(4(8)2-12)10-3-11-7/h2-4H,1H3/t4-/m1/s1
InChIKeyFXYXSSDSPQVALF-SCSAIBSYSA-N
MW188.13 g/mol
LogP0.83
Rot. Bonds3

About (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde

(2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde (PubChem CID 154942148) has the molecular formula C7H6F2N2O2 and a molecular weight of 188.13 g/mol. Its IUPAC name is (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde
PubChem CID154942148
Molecular FormulaC7H6F2N2O2
Molecular Weight188.13 g/mol
Exact Mass188.04
IUPAC Name(2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde
SMILESCOc1ncnc([C@H](F)C=O)c1F
InChIInChI=1S/C7H6F2N2O2/c1-13-7-5(9)6(4(8)2-12)10-3-11-7/h2-4H,1H3/t4-/m1/s1
InChIKeyFXYXSSDSPQVALF-SCSAIBSYSA-N
XLogP0.83
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 50.83
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

CID 149658166
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CID 154942197
CID 154942197
CID 155320640
CID 155320640
CID 178795045
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CID 83889194
CID 83889194
CID 104303234
CID 104303234
CID 176478788
CID 176478788
CID 66321030
CID 66321030
CID 66325762
CID 66325762
CID 66327163
CID 66327163
CID 66327366
CID 66327366
CID 66327569
CID 66327569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde?
The IUPAC name of (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde (CID 154942148) is (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde.
What is the SMILES notation for (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde?
The canonical SMILES for (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde is COc1ncnc([C@H](F)C=O)c1F.
What is the InChIKey of (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde?
The InChIKey is FXYXSSDSPQVALF-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H6F2N2O2/c1-13-7-5(9)6(4(8)2-12)10-3-11-7/h2-4H,1H3/t4-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde?
(2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde has a molecular weight of 188.13 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-(5-fluoro-6-methoxypyrimidin-4-yl)acetaldehyde is sourced from PubChem (CID 154942148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).