[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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Related Compounds

3-(4-chloro-2-fluoro-5-hydroxyphenyl)-2-propoxy-6-(trifluoromethyl)pyrimidin-4-one
CID 21270716
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270749
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one
CID 21270770
2-ethoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 138756307
2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid
CID 21270745
2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 167464716
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl] acetate
CID 70151063
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178572
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255

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).