methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate

C20H16BrFN2O4 — CID 21090181

IUPACmethyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cnc(OCc2ccc(F)cc2)c(Br)c1=O
InChIInChI=1S/C20H16BrFN2O4/c1-27-20(26)16-5-3-2-4-14(16)10-24-12-23-18(17(21)19(24)25)28-11-13-6-8-15(22)9-7-13/h2-9,12H,10-11H2,1H3
InChIKeyJPZWIDJENMVPKW-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.56
Rot. Bonds6

About methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate

methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate (PubChem CID 21090181) has the molecular formula C20H16BrFN2O4 and a molecular weight of 447.26 g/mol. Its IUPAC name is methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate
PubChem CID21090181
Molecular FormulaC20H16BrFN2O4
Molecular Weight447.26 g/mol
Exact Mass446.03
IUPAC Namemethyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cnc(OCc2ccc(F)cc2)c(Br)c1=O
InChIInChI=1S/C20H16BrFN2O4/c1-27-20(26)16-5-3-2-4-14(16)10-24-12-23-18(17(21)19(24)25)28-11-13-6-8-15(22)9-7-13/h2-9,12H,10-11H2,1H3
InChIKeyJPZWIDJENMVPKW-UHFFFAOYSA-N
XLogP3.56
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

5-bromo-6-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 21089612
5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 21089821
3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one
CID 21089181
5-bromo-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090133
methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948
5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090138
methyl 2-[(7-fluoro-6-methoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 166385921
methyl 2-[2-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-2-oxoethyl]benzoate
CID 42391535
methyl 2-[[4-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406610
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
5-bromo-3-methyl-6-phenylmethoxypyrimidin-4-one
CID 21090152
methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
CID 59842874

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate (CID 21090181) is methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cnc(OCc2ccc(F)cc2)c(Br)c1=O.
What is the InChIKey of methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate?
The InChIKey is JPZWIDJENMVPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O4/c1-27-20(26)16-5-3-2-4-14(16)10-24-12-23-18(17(21)19(24)25)28-11-13-6-8-15(22)9-7-13/h2-9,12H,10-11H2,1H3.
What are the key properties of methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate?
methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate has a molecular weight of 447.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 21090181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).