methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate

C16H16F2N2O5 — CID 10360754

IUPACmethyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(F)cc(F)c2)n(CC(OC)OC)c1=O
InChIInChI=1S/C16H16F2N2O5/c1-23-13(24-2)8-20-14(9-4-10(17)6-11(18)5-9)19-7-12(15(20)21)16(22)25-3/h4-7,13H,8H2,1-3H3
InChIKeyGESWEVKVVNVOHL-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.59
Rot. Bonds6

About methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate

methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate (PubChem CID 10360754) has the molecular formula C16H16F2N2O5 and a molecular weight of 354.31 g/mol. Its IUPAC name is methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate
PubChem CID10360754
Molecular FormulaC16H16F2N2O5
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Namemethyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(F)cc(F)c2)n(CC(OC)OC)c1=O
InChIInChI=1S/C16H16F2N2O5/c1-23-13(24-2)8-20-14(9-4-10(17)6-11(18)5-9)19-7-12(15(20)21)16(22)25-3/h4-7,13H,8H2,1-3H3
InChIKeyGESWEVKVVNVOHL-UHFFFAOYSA-N
XLogP1.59
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate 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-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate (CID 10360754) is methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate is COC(=O)c1cnc(-c2cc(F)cc(F)c2)n(CC(OC)OC)c1=O.
What is the InChIKey of methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate?
The InChIKey is GESWEVKVVNVOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O5/c1-23-13(24-2)8-20-14(9-4-10(17)6-11(18)5-9)19-7-12(15(20)21)16(22)25-3/h4-7,13H,8H2,1-3H3.
What are the key properties of methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate?
methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate has a molecular weight of 354.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 10360754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).