methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate

C6H3Cl2FN2O2 — CID 80550148

IUPACmethyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C6H3Cl2FN2O2/c1-13-6(12)5-10-3(7)2(9)4(8)11-5/h1H3
InChIKeyBVDDAIMYERQXGF-UHFFFAOYSA-N
MW225.01 g/mol
LogP1.71
Rot. Bonds1

About methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate

methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate (PubChem CID 80550148) has the molecular formula C6H3Cl2FN2O2 and a molecular weight of 225.01 g/mol. Its IUPAC name is methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate
PubChem CID80550148
Molecular FormulaC6H3Cl2FN2O2
Molecular Weight225.01 g/mol
Exact Mass223.96
IUPAC Namemethyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C6H3Cl2FN2O2/c1-13-6(12)5-10-3(7)2(9)4(8)11-5/h1H3
InChIKeyBVDDAIMYERQXGF-UHFFFAOYSA-N
XLogP1.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.01
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4,6-dichloropyrimidine-2-carboxylate
CID 53421329
Methyl 4-chloro-5-fluoropyrimidine-2-carboxylate
CID 177799179
Ethyl 4,5,6-trifluoropyrimidine-2-carboxylate
CID 66988580
4,6-Dichloro-2-(ethoxymethyl)-5-fluoropyrimidine
CID 80550169
4,6-Dichloro-5-fluoro-2-(methoxymethyl)pyrimidine
CID 80550305
4,6-Dichloro-5-fluoropyrimidine-2-carboxylic acid
CID 131219227
Methyl 4,6-difluoro-5-iodopyrimidine-2-carboxylate
CID 164652073
Methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate
CID 164652137
Methyl 4,5,6-trifluoropyrimidine-2-carboxylate
CID 164652175
4,6-Dichloro-5-methylpyrimidine-2-carboxylic acid
CID 58937971
Methyl 4,6-dichloro-5-methylpyrimidine-2-carboxylate
CID 58937974
Ethyl 4,6-dichloropyrimidine-2-carboxylate
CID 73553828

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate?
The IUPAC name of methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate (CID 80550148) is methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate?
The canonical SMILES for methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate is COC(=O)c1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate?
The InChIKey is BVDDAIMYERQXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2FN2O2/c1-13-6(12)5-10-3(7)2(9)4(8)11-5/h1H3.
What are the key properties of methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate?
methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate has a molecular weight of 225.01 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dichloro-5-fluoropyrimidine-2-carboxylate is sourced from PubChem (CID 80550148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).