diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate

C12H14ClFN2O4 — CID 86725111

IUPACdiethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1nc(Cl)ncc1F
InChIInChI=1S/C12H14ClFN2O4/c1-4-19-9(17)12(3,10(18)20-5-2)8-7(14)6-15-11(13)16-8/h6H,4-5H2,1-3H3
InChIKeyPGSWAZSQFYMIAU-UHFFFAOYSA-N
MW304.70 g/mol
LogP1.65
Rot. Bonds5

About diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate

diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate (PubChem CID 86725111) has the molecular formula C12H14ClFN2O4 and a molecular weight of 304.70 g/mol. Its IUPAC name is diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate
PubChem CID86725111
Molecular FormulaC12H14ClFN2O4
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Namediethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1nc(Cl)ncc1F
InChIInChI=1S/C12H14ClFN2O4/c1-4-19-9(17)12(3,10(18)20-5-2)8-7(14)6-15-11(13)16-8/h6H,4-5H2,1-3H3
InChIKeyPGSWAZSQFYMIAU-UHFFFAOYSA-N
XLogP1.65
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate (CID 86725111) is diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)c1nc(Cl)ncc1F.
What is the InChIKey of diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate?
The InChIKey is PGSWAZSQFYMIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4/c1-4-19-9(17)12(3,10(18)20-5-2)8-7(14)6-15-11(13)16-8/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate?
diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate has a molecular weight of 304.70 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate is sourced from PubChem (CID 86725111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).