methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate

C13H11F2N3O4 — CID 178112195

IUPACmethyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2cncc(OC(F)F)c2=O)nc1
InChIInChI=1S/C13H11F2N3O4/c1-21-12(20)8-2-3-9(17-4-8)6-18-7-16-5-10(11(18)19)22-13(14)15/h2-5,7,13H,6H2,1H3
InChIKeyHPRWVZOEFYVNEO-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.07
Rot. Bonds5

About methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate

methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 178112195) has the molecular formula C13H11F2N3O4 and a molecular weight of 311.24 g/mol. Its IUPAC name is methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID178112195
Molecular FormulaC13H11F2N3O4
Molecular Weight311.24 g/mol
Exact Mass311.07
IUPAC Namemethyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2cncc(OC(F)F)c2=O)nc1
InChIInChI=1S/C13H11F2N3O4/c1-21-12(20)8-2-3-9(17-4-8)6-18-7-16-5-10(11(18)19)22-13(14)15/h2-5,7,13H,6H2,1H3
InChIKeyHPRWVZOEFYVNEO-UHFFFAOYSA-N
XLogP1.07
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate (CID 178112195) is methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Cn2cncc(OC(F)F)c2=O)nc1.
What is the InChIKey of methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is HPRWVZOEFYVNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O4/c1-21-12(20)8-2-3-9(17-4-8)6-18-7-16-5-10(11(18)19)22-13(14)15/h2-5,7,13H,6H2,1H3.
What are the key properties of methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 311.24 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 178112195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).