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

C20H15Cl2FN2O4 — CID 69385342

IUPAC[4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2ccc(C)c(F)c2)nc1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H15Cl2FN2O4/c1-3-27-20(26)29-17-10-24-18(12-5-4-11(2)15(23)8-12)25-19(17)28-16-9-13(21)6-7-14(16)22/h4-10H,3H2,1-2H3
InChIKeyLDYKLTUQPWEBFJ-UHFFFAOYSA-N
MW437.25 g/mol
LogP6.23
Rot. Bonds5

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

[4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate (PubChem CID 69385342) has the molecular formula C20H15Cl2FN2O4 and a molecular weight of 437.25 g/mol. Its IUPAC name is [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate
PubChem CID69385342
Molecular FormulaC20H15Cl2FN2O4
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Name[4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2ccc(C)c(F)c2)nc1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H15Cl2FN2O4/c1-3-27-20(26)29-17-10-24-18(12-5-4-11(2)15(23)8-12)25-19(17)28-16-9-13(21)6-7-14(16)22/h4-10H,3H2,1-2H3
InChIKeyLDYKLTUQPWEBFJ-UHFFFAOYSA-N
XLogP6.23
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.25
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate?
The IUPAC name of [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate (CID 69385342) is [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate.
What is the SMILES notation for [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate?
The canonical SMILES for [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate is CCOC(=O)Oc1cnc(-c2ccc(C)c(F)c2)nc1Oc1cc(Cl)ccc1Cl.
What is the InChIKey of [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate?
The InChIKey is LDYKLTUQPWEBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O4/c1-3-27-20(26)29-17-10-24-18(12-5-4-11(2)15(23)8-12)25-19(17)28-16-9-13(21)6-7-14(16)22/h4-10H,3H2,1-2H3.
What are the key properties of [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate?
[4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate has a molecular weight of 437.25 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] ethyl carbonate is sourced from PubChem (CID 69385342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).