[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate

C20H16ClFN2O4 — CID 69386164

IUPAC[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2ccc(C)c(F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C20H16ClFN2O4/c1-3-26-20(25)28-17-11-23-18(13-9-8-12(2)15(22)10-13)24-19(17)27-16-7-5-4-6-14(16)21/h4-11H,3H2,1-2H3
InChIKeyLDZSOIGYXUGBSA-UHFFFAOYSA-N
MW402.81 g/mol
LogP5.57
Rot. Bonds5

About [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate

[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate (PubChem CID 69386164) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate
PubChem CID69386164
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Name[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2ccc(C)c(F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C20H16ClFN2O4/c1-3-26-20(25)28-17-11-23-18(13-9-8-12(2)15(22)10-13)24-19(17)27-16-7-5-4-6-14(16)21/h4-11H,3H2,1-2H3
InChIKeyLDZSOIGYXUGBSA-UHFFFAOYSA-N
XLogP5.57
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.81
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate 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 [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate?
The IUPAC name of [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate (CID 69386164) is [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate.
What is the SMILES notation for [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate?
The canonical SMILES for [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate is CCOC(=O)Oc1cnc(-c2ccc(C)c(F)c2)nc1Oc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate?
The InChIKey is LDZSOIGYXUGBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-3-26-20(25)28-17-11-23-18(13-9-8-12(2)15(22)10-13)24-19(17)27-16-7-5-4-6-14(16)21/h4-11H,3H2,1-2H3.
What are the key properties of [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate?
[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate has a molecular weight of 402.81 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate is sourced from PubChem (CID 69386164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).