methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate

C15H11ClF3N3O3 — CID 59432076

IUPACmethyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(OC(F)F)c2F)nc1C(=O)OC
InChIInChI=1S/C15H11ClF3N3O3/c1-3-6-10(14(23)24-2)21-13(22-12(6)20)7-4-5-8(16)11(9(7)17)25-15(18)19/h3-5,15H,1H2,2H3,(H2,20,21,22)
InChIKeyAJSVYAPUPDGZGA-UHFFFAOYSA-N
MW373.72 g/mol
LogP3.55
Rot. Bonds5

About methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate

methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate (PubChem CID 59432076) has the molecular formula C15H11ClF3N3O3 and a molecular weight of 373.72 g/mol. Its IUPAC name is methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
PubChem CID59432076
Molecular FormulaC15H11ClF3N3O3
Molecular Weight373.72 g/mol
Exact Mass373.04
IUPAC Namemethyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(OC(F)F)c2F)nc1C(=O)OC
InChIInChI=1S/C15H11ClF3N3O3/c1-3-6-10(14(23)24-2)21-13(22-12(6)20)7-4-5-8(16)11(9(7)17)25-15(18)19/h3-5,15H,1H2,2H3,(H2,20,21,22)
InChIKeyAJSVYAPUPDGZGA-UHFFFAOYSA-N
XLogP3.55
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate (CID 59432076) is methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate is C=Cc1c(N)nc(-c2ccc(Cl)c(OC(F)F)c2F)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate?
The InChIKey is AJSVYAPUPDGZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O3/c1-3-6-10(14(23)24-2)21-13(22-12(6)20)7-4-5-8(16)11(9(7)17)25-15(18)19/h3-5,15H,1H2,2H3,(H2,20,21,22).
What are the key properties of methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate?
methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate has a molecular weight of 373.72 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate is sourced from PubChem (CID 59432076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).