[4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate

C17H9ClF2N2O4 — CID 69386324

IUPAC[4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccc(F)c(F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C17H9ClF2N2O4/c18-10-3-1-2-4-13(10)25-16-14(26-17(23)24)8-21-15(22-16)9-5-6-11(19)12(20)7-9/h1-8H,(H,23,24)
InChIKeyPYELGFRWSYTWTB-UHFFFAOYSA-N
MW378.72 g/mol
LogP4.92
Rot. Bonds4

About [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate

[4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate (PubChem CID 69386324) has the molecular formula C17H9ClF2N2O4 and a molecular weight of 378.72 g/mol. Its IUPAC name is [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate
PubChem CID69386324
Molecular FormulaC17H9ClF2N2O4
Molecular Weight378.72 g/mol
Exact Mass378.02
IUPAC Name[4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccc(F)c(F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C17H9ClF2N2O4/c18-10-3-1-2-4-13(10)25-16-14(26-17(23)24)8-21-15(22-16)9-5-6-11(19)12(20)7-9/h1-8H,(H,23,24)
InChIKeyPYELGFRWSYTWTB-UHFFFAOYSA-N
XLogP4.92
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate (CID 69386324) is [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate is O=C(O)Oc1cnc(-c2ccc(F)c(F)c2)nc1Oc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is PYELGFRWSYTWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N2O4/c18-10-3-1-2-4-13(10)25-16-14(26-17(23)24)8-21-15(22-16)9-5-6-11(19)12(20)7-9/h1-8H,(H,23,24).
What are the key properties of [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate?
[4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 378.72 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenoxy)-2-(3,4-difluorophenyl)pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 69386324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).