[2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate

C14H9ClF4N2O5 — CID 70409742

IUPAC[2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate
SMILESCCOc1nc(C(F)(F)F)cc(=O)n1-c1cc(OC(=O)O)c(Cl)cc1F
InChIInChI=1S/C14H9ClF4N2O5/c1-2-25-12-20-10(14(17,18)19)5-11(22)21(12)8-4-9(26-13(23)24)6(15)3-7(8)16/h3-5H,2H2,1H3,(H,23,24)
InChIKeyVRCWEMBKFPXPDW-UHFFFAOYSA-N
MW396.68 g/mol
LogP3.50
Rot. Bonds4

About [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate

[2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate (PubChem CID 70409742) has the molecular formula C14H9ClF4N2O5 and a molecular weight of 396.68 g/mol. Its IUPAC name is [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate
PubChem CID70409742
Molecular FormulaC14H9ClF4N2O5
Molecular Weight396.68 g/mol
Exact Mass396.01
IUPAC Name[2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate
SMILESCCOc1nc(C(F)(F)F)cc(=O)n1-c1cc(OC(=O)O)c(Cl)cc1F
InChIInChI=1S/C14H9ClF4N2O5/c1-2-25-12-20-10(14(17,18)19)5-11(22)21(12)8-4-9(26-13(23)24)6(15)3-7(8)16/h3-5H,2H2,1H3,(H,23,24)
InChIKeyVRCWEMBKFPXPDW-UHFFFAOYSA-N
XLogP3.50
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate?
The IUPAC name of [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate (CID 70409742) is [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate.
What is the SMILES notation for [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate?
The canonical SMILES for [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate is CCOc1nc(C(F)(F)F)cc(=O)n1-c1cc(OC(=O)O)c(Cl)cc1F.
What is the InChIKey of [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate?
The InChIKey is VRCWEMBKFPXPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O5/c1-2-25-12-20-10(14(17,18)19)5-11(22)21(12)8-4-9(26-13(23)24)6(15)3-7(8)16/h3-5H,2H2,1H3,(H,23,24).
What are the key properties of [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate?
[2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate has a molecular weight of 396.68 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate is sourced from PubChem (CID 70409742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).