methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate

C13H10F2N2O3 — CID 95921264

IUPACmethyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cncn(Cc2cc(F)ccc2F)c1=O
InChIInChI=1S/C13H10F2N2O3/c1-20-13(19)10-5-16-7-17(12(10)18)6-8-4-9(14)2-3-11(8)15/h2-5,7H,6H2,1H3
InChIKeyRWXBQUSIJFXAPR-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.36
Rot. Bonds3

About methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate

methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 95921264) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
PubChem CID95921264
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Namemethyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cncn(Cc2cc(F)ccc2F)c1=O
InChIInChI=1S/C13H10F2N2O3/c1-20-13(19)10-5-16-7-17(12(10)18)6-8-4-9(14)2-3-11(8)15/h2-5,7H,6H2,1H3
InChIKeyRWXBQUSIJFXAPR-UHFFFAOYSA-N
XLogP1.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate (CID 95921264) is methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate is COC(=O)c1cncn(Cc2cc(F)ccc2F)c1=O.
What is the InChIKey of methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is RWXBQUSIJFXAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c1-20-13(19)10-5-16-7-17(12(10)18)6-8-4-9(14)2-3-11(8)15/h2-5,7H,6H2,1H3.
What are the key properties of methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 280.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 95921264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).