methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate

C14H16N2O3 — CID 13164661

IUPACmethyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate
SMILESCOC(=O)CC1C=CNC(=O)N1c1ccc(C)cc1
InChIInChI=1S/C14H16N2O3/c1-10-3-5-11(6-4-10)16-12(9-13(17)19-2)7-8-15-14(16)18/h3-8,12H,9H2,1-2H3,(H,15,18)
InChIKeyMLRAAQLYWPAJFZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate

methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate (PubChem CID 13164661) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate
PubChem CID13164661
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate
SMILESCOC(=O)CC1C=CNC(=O)N1c1ccc(C)cc1
InChIInChI=1S/C14H16N2O3/c1-10-3-5-11(6-4-10)16-12(9-13(17)19-2)7-8-15-14(16)18/h3-8,12H,9H2,1-2H3,(H,15,18)
InChIKeyMLRAAQLYWPAJFZ-UHFFFAOYSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate 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 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate (CID 13164661) is methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate is COC(=O)CC1C=CNC(=O)N1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate?
The InChIKey is MLRAAQLYWPAJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-3-5-11(6-4-10)16-12(9-13(17)19-2)7-8-15-14(16)18/h3-8,12H,9H2,1-2H3,(H,15,18).
What are the key properties of methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate?
methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate has a molecular weight of 260.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidin-4-yl]acetate is sourced from PubChem (CID 13164661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).