methyl 2-chloro-5-fluoropyrimidine-4-carboxylate

C6H4ClFN2O2 — CID 90456736

IUPACmethyl 2-chloro-5-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)ncc1F
InChIInChI=1S/C6H4ClFN2O2/c1-12-5(11)4-3(8)2-9-6(7)10-4/h2H,1H3
InChIKeyJHEBNUBUTDIAFI-UHFFFAOYSA-N
MW190.56 g/mol
LogP1.06
Rot. Bonds1

About methyl 2-chloro-5-fluoropyrimidine-4-carboxylate

methyl 2-chloro-5-fluoropyrimidine-4-carboxylate (PubChem CID 90456736) has the molecular formula C6H4ClFN2O2 and a molecular weight of 190.56 g/mol. Its IUPAC name is methyl 2-chloro-5-fluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-fluoropyrimidine-4-carboxylate
PubChem CID90456736
Molecular FormulaC6H4ClFN2O2
Molecular Weight190.56 g/mol
Exact Mass189.99
IUPAC Namemethyl 2-chloro-5-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)ncc1F
InChIInChI=1S/C6H4ClFN2O2/c1-12-5(11)4-3(8)2-9-6(7)10-4/h2H,1H3
InChIKeyJHEBNUBUTDIAFI-UHFFFAOYSA-N
XLogP1.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.56
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-fluoropyrimidine-4-carboxylate?
The IUPAC name of methyl 2-chloro-5-fluoropyrimidine-4-carboxylate (CID 90456736) is methyl 2-chloro-5-fluoropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-fluoropyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-5-fluoropyrimidine-4-carboxylate is COC(=O)c1nc(Cl)ncc1F.
What is the InChIKey of methyl 2-chloro-5-fluoropyrimidine-4-carboxylate?
The InChIKey is JHEBNUBUTDIAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFN2O2/c1-12-5(11)4-3(8)2-9-6(7)10-4/h2H,1H3.
What are the key properties of methyl 2-chloro-5-fluoropyrimidine-4-carboxylate?
methyl 2-chloro-5-fluoropyrimidine-4-carboxylate has a molecular weight of 190.56 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-fluoropyrimidine-4-carboxylate is sourced from PubChem (CID 90456736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).