methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate

C16H14FN3O5 — CID 126829764

IUPACmethyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c(C#N)cn(CCO)c2=O)cc1F
InChIInChI=1S/C16H14FN3O5/c1-25-15(23)12-3-2-10(6-13(12)17)8-20-14(22)11(7-18)9-19(4-5-21)16(20)24/h2-3,6,9,21H,4-5,8H2,1H3
InChIKeyDXDJTYZCKSJIAE-UHFFFAOYSA-N
MW347.30 g/mol
LogP-0.15
Rot. Bonds5

About methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate

methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 126829764) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
PubChem CID126829764
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Namemethyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c(C#N)cn(CCO)c2=O)cc1F
InChIInChI=1S/C16H14FN3O5/c1-25-15(23)12-3-2-10(6-13(12)17)8-20-14(22)11(7-18)9-19(4-5-21)16(20)24/h2-3,6,9,21H,4-5,8H2,1H3
InChIKeyDXDJTYZCKSJIAE-UHFFFAOYSA-N
XLogP-0.15
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955
methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate
CID 113347419
methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
CID 113340195
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 2-fluoro-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoate
CID 103749426
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749404
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate (CID 126829764) is methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate is COC(=O)c1ccc(Cn2c(=O)c(C#N)cn(CCO)c2=O)cc1F.
What is the InChIKey of methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is DXDJTYZCKSJIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-25-15(23)12-3-2-10(6-13(12)17)8-20-14(22)11(7-18)9-19(4-5-21)16(20)24/h2-3,6,9,21H,4-5,8H2,1H3.
What are the key properties of methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate?
methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 347.30 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-cyano-3-(2-hydroxyethyl)-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 126829764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).