ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate

C8H8ClFN2O2 — CID 89087058

IUPACethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CF)nc1Cl
InChIInChI=1S/C8H8ClFN2O2/c1-2-14-8(13)5-4-11-6(3-10)12-7(5)9/h4H,2-3H2,1H3
InChIKeyAPMUNSOBFSSRGC-UHFFFAOYSA-N
MW218.61 g/mol
LogP1.78
Rot. Bonds3

About ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate

ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate (PubChem CID 89087058) has the molecular formula C8H8ClFN2O2 and a molecular weight of 218.61 g/mol. Its IUPAC name is ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate
PubChem CID89087058
Molecular FormulaC8H8ClFN2O2
Molecular Weight218.61 g/mol
Exact Mass218.03
IUPAC Nameethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CF)nc1Cl
InChIInChI=1S/C8H8ClFN2O2/c1-2-14-8(13)5-4-11-6(3-10)12-7(5)9/h4H,2-3H2,1H3
InChIKeyAPMUNSOBFSSRGC-UHFFFAOYSA-N
XLogP1.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
CID 80008
Methyl pyrimidine-5-carboxylate
CID 253902
Ethyl 5-pyrimidinecarboxylate
CID 4223810
Ethyl 2,4-diaminopyrimidine-5-carboxylate
CID 222669
Ethyl 2-aminopyrimidine-5-carboxylate
CID 295889
Ethyl 2,4-dichloropyrimidine-5-carboxylate
CID 104020
2-Chloro-pyrimidine-5-carboxylic acid ethyl ester
CID 10487815
Methyl 2-chloropyrimidine-5-carboxylate
CID 12627752
Ethyl 4-chloro-2-methylpyrimidine-5-carboxylate
CID 12677176
Ethyl 2-(dimethylamino)pyrimidine-5-carboxylate
CID 254890
Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2737166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate (CID 89087058) is ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CF)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is APMUNSOBFSSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN2O2/c1-2-14-8(13)5-4-11-6(3-10)12-7(5)9/h4H,2-3H2,1H3.
What are the key properties of ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 218.61 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(fluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 89087058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).