methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate

C20H17F2N3O4 — CID 178112191

IUPACmethyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(-c3ccccc3)ncc(OCC(F)F)c2=O)nc1
InChIInChI=1S/C20H17F2N3O4/c1-28-20(27)14-7-8-15(23-9-14)11-25-18(13-5-3-2-4-6-13)24-10-16(19(25)26)29-12-17(21)22/h2-10,17H,11-12H2,1H3
InChIKeyBVBTWKOVJPCGPK-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.78
Rot. Bonds7

About methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate

methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 178112191) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID178112191
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Namemethyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(-c3ccccc3)ncc(OCC(F)F)c2=O)nc1
InChIInChI=1S/C20H17F2N3O4/c1-28-20(27)14-7-8-15(23-9-14)11-25-18(13-5-3-2-4-6-13)24-10-16(19(25)26)29-12-17(21)22/h2-10,17H,11-12H2,1H3
InChIKeyBVBTWKOVJPCGPK-UHFFFAOYSA-N
XLogP2.78
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(5-ethenyl-6-oxo-2-phenylpyrimidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 178112071
methyl 6-[(5-phenyltetrazol-2-yl)methyl]pyridine-3-carboxylate
CID 162443610
methyl 6-[[5-(difluoromethoxy)-6-oxopyrimidin-1-yl]methyl]pyridine-3-carboxylate
CID 178112195
methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate
CID 178112022
methyl 6-[(2-cyclopropyl-6-oxo-5-pyridin-2-ylpyrimidin-1-yl)methyl]pyridine-3-carboxylate
CID 178112104
2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid
CID 178112061
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
methyl 6-(4-oxo-2,4-diphenylbutyl)pyridine-3-carboxylate
CID 134836490
methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate
CID 150876746
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 3-fluoro-4-[(2-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]benzoate
CID 178112157

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate (CID 178112191) is methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Cn2c(-c3ccccc3)ncc(OCC(F)F)c2=O)nc1.
What is the InChIKey of methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is BVBTWKOVJPCGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-28-20(27)14-7-8-15(23-9-14)11-25-18(13-5-3-2-4-6-13)24-10-16(19(25)26)29-12-17(21)22/h2-10,17H,11-12H2,1H3.
What are the key properties of methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 401.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(2,2-difluoroethoxy)-6-oxo-2-phenylpyrimidin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 178112191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).