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

C20H16ClFN2O5 — CID 69388697

IUPAC[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2ccc(F)c(OC)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C20H16ClFN2O5/c1-3-27-20(25)29-17-11-23-18(12-8-9-14(22)16(10-12)26-2)24-19(17)28-15-7-5-4-6-13(15)21/h4-11H,3H2,1-2H3
InChIKeyDZFOHGRXTVFGCD-UHFFFAOYSA-N
MW418.81 g/mol
LogP5.27
Rot. Bonds6

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

[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate (PubChem CID 69388697) has the molecular formula C20H16ClFN2O5 and a molecular weight of 418.81 g/mol. Its IUPAC name is [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate
PubChem CID69388697
Molecular FormulaC20H16ClFN2O5
Molecular Weight418.81 g/mol
Exact Mass418.07
IUPAC Name[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2ccc(F)c(OC)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C20H16ClFN2O5/c1-3-27-20(25)29-17-11-23-18(12-8-9-14(22)16(10-12)26-2)24-19(17)28-15-7-5-4-6-13(15)21/h4-11H,3H2,1-2H3
InChIKeyDZFOHGRXTVFGCD-UHFFFAOYSA-N
XLogP5.27
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate?
The IUPAC name of [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate (CID 69388697) is [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate.
What is the SMILES notation for [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate?
The canonical SMILES for [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate is CCOC(=O)Oc1cnc(-c2ccc(F)c(OC)c2)nc1Oc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate?
The InChIKey is DZFOHGRXTVFGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O5/c1-3-27-20(25)29-17-11-23-18(12-8-9-14(22)16(10-12)26-2)24-19(17)28-15-7-5-4-6-13(15)21/h4-11H,3H2,1-2H3.
What are the key properties of [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate?
[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate has a molecular weight of 418.81 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] ethyl carbonate is sourced from PubChem (CID 69388697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).