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

C18H12ClFN2O5 — CID 69389586

IUPAC[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate
SMILESCOc1cc(-c2ncc(OC(=O)O)c(Oc3ccccc3Cl)n2)ccc1F
InChIInChI=1S/C18H12ClFN2O5/c1-25-14-8-10(6-7-12(14)20)16-21-9-15(27-18(23)24)17(22-16)26-13-5-3-2-4-11(13)19/h2-9H,1H3,(H,23,24)
InChIKeyABYPUKUOORLIJT-UHFFFAOYSA-N
MW390.75 g/mol
LogP4.79
Rot. Bonds5

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

[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate (PubChem CID 69389586) has the molecular formula C18H12ClFN2O5 and a molecular weight of 390.75 g/mol. Its IUPAC name is [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate
PubChem CID69389586
Molecular FormulaC18H12ClFN2O5
Molecular Weight390.75 g/mol
Exact Mass390.04
IUPAC Name[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate
SMILESCOc1cc(-c2ncc(OC(=O)O)c(Oc3ccccc3Cl)n2)ccc1F
InChIInChI=1S/C18H12ClFN2O5/c1-25-14-8-10(6-7-12(14)20)16-21-9-15(27-18(23)24)17(22-16)26-13-5-3-2-4-11(13)19/h2-9H,1H3,(H,23,24)
InChIKeyABYPUKUOORLIJT-UHFFFAOYSA-N
XLogP4.79
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate (CID 69389586) is [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate is COc1cc(-c2ncc(OC(=O)O)c(Oc3ccccc3Cl)n2)ccc1F.
What is the InChIKey of [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is ABYPUKUOORLIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O5/c1-25-14-8-10(6-7-12(14)20)16-21-9-15(27-18(23)24)17(22-16)26-13-5-3-2-4-11(13)19/h2-9H,1H3,(H,23,24).
What are the key properties of [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate?
[4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 390.75 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 69389586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).