methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate

C21H18F2N2O4 — CID 21090204

IUPACmethyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)cc2=O)cc1
InChIInChI=1S/C21H18F2N2O4/c1-13-24-19(29-12-16-7-8-17(22)9-18(16)23)10-20(26)25(13)11-14-3-5-15(6-4-14)21(27)28-2/h3-10H,11-12H2,1-2H3
InChIKeyBBWSVLOMOBTMIT-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.24
Rot. Bonds6

About methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate

methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate (PubChem CID 21090204) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate
PubChem CID21090204
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Namemethyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)cc2=O)cc1
InChIInChI=1S/C21H18F2N2O4/c1-13-24-19(29-12-16-7-8-17(22)9-18(16)23)10-20(26)25(13)11-14-3-5-15(6-4-14)21(27)28-2/h3-10H,11-12H2,1-2H3
InChIKeyBBWSVLOMOBTMIT-UHFFFAOYSA-N
XLogP3.24
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
4-[(2,4-difluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 22050000
methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82561071
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-bis(2-hydroxyethyl)benzamide
CID 21089422
N-[[4-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]-2-hydroxyacetamide
CID 21090291
5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609
3-benzyl-2-methyl-6-phenylmethoxypyrimidin-4-one;ethane
CID 91343480
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidin-4-one
CID 21089673
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21089299
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
CID 21089260
N-[[4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide
CID 21090282
3-cyclopropyl-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonylpyrimidin-4-one
CID 69352427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate (CID 21090204) is methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)cc2=O)cc1.
What is the InChIKey of methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate?
The InChIKey is BBWSVLOMOBTMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-13-24-19(29-12-16-7-8-17(22)9-18(16)23)10-20(26)25(13)11-14-3-5-15(6-4-14)21(27)28-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate?
methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate has a molecular weight of 400.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 21090204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).