methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate

C16H16N2O5 — CID 56659779

IUPACmethyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc[nH]c(=O)c2CCC(C)=O)c1
InChIInChI=1S/C16H16N2O5/c1-10(19)6-7-13-14(20)17-9-18-15(13)23-12-5-3-4-11(8-12)16(21)22-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,18,20)
InChIKeyBPVCUUVSIMTWRH-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.87
Rot. Bonds6

About methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate

methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate (PubChem CID 56659779) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate
PubChem CID56659779
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc[nH]c(=O)c2CCC(C)=O)c1
InChIInChI=1S/C16H16N2O5/c1-10(19)6-7-13-14(20)17-9-18-15(13)23-12-5-3-4-11(8-12)16(21)22-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,18,20)
InChIKeyBPVCUUVSIMTWRH-UHFFFAOYSA-N
XLogP1.87
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate (CID 56659779) is methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate is COC(=O)c1cccc(Oc2nc[nH]c(=O)c2CCC(C)=O)c1.
What is the InChIKey of methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate?
The InChIKey is BPVCUUVSIMTWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10(19)6-7-13-14(20)17-9-18-15(13)23-12-5-3-4-11(8-12)16(21)22-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,18,20).
What are the key properties of methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate?
methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate has a molecular weight of 316.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate is sourced from PubChem (CID 56659779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).