methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate

C16H14Cl2F2N4O5 — CID 161441046

IUPACmethyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OCC(F)F)c1C(=O)OC.COC(=O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C10H10F2N2O3.C6H4Cl2N2O2/c1-3-6-8(10(15)16-2)9(14-5-13-6)17-4-7(11)12;1-12-6(11)3-4(7)9-2-10-5(3)8/h3,5,7H,1,4H2,2H3;2H,1H3
InChIKeyVZGWEYKISNTODU-UHFFFAOYSA-N
MW451.21 g/mol
LogP3.12
Rot. Bonds6

About methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate

methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate (PubChem CID 161441046) has the molecular formula C16H14Cl2F2N4O5 and a molecular weight of 451.21 g/mol. Its IUPAC name is methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate
PubChem CID161441046
Molecular FormulaC16H14Cl2F2N4O5
Molecular Weight451.21 g/mol
Exact Mass450.03
IUPAC Namemethyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OCC(F)F)c1C(=O)OC.COC(=O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C10H10F2N2O3.C6H4Cl2N2O2/c1-3-6-8(10(15)16-2)9(14-5-13-6)17-4-7(11)12;1-12-6(11)3-4(7)9-2-10-5(3)8/h3,5,7H,1,4H2,2H3;2H,1H3
InChIKeyVZGWEYKISNTODU-UHFFFAOYSA-N
XLogP3.12
TPSA113.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate (CID 161441046) is methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate is C=Cc1ncnc(OCC(F)F)c1C(=O)OC.COC(=O)c1c(Cl)ncnc1Cl.
What is the InChIKey of methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate?
The InChIKey is VZGWEYKISNTODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O3.C6H4Cl2N2O2/c1-3-6-8(10(15)16-2)9(14-5-13-6)17-4-7(11)12;1-12-6(11)3-4(7)9-2-10-5(3)8/h3,5,7H,1,4H2,2H3;2H,1H3.
What are the key properties of methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate?
methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate has a molecular weight of 451.21 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate is sourced from PubChem (CID 161441046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).