[2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate

C16H7Cl2F4N3O3 — CID 155327756

IUPAC[2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate
SMILESCC(=O)Oc1cccc(F)c1-n1c(C(F)(F)F)cc2c(Cl)nc(Cl)nc2c1=O
InChIInChI=1S/C16H7Cl2F4N3O3/c1-6(26)28-9-4-2-3-8(19)12(9)25-10(16(20,21)22)5-7-11(14(25)27)23-15(18)24-13(7)17/h2-5H,1H3
InChIKeyLJARMHRUZNNQMG-UHFFFAOYSA-N
MW436.15 g/mol
LogP4.17
Rot. Bonds2

About [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate

[2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate (PubChem CID 155327756) has the molecular formula C16H7Cl2F4N3O3 and a molecular weight of 436.15 g/mol. Its IUPAC name is [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate.

Molecular Properties

Compound Name[2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate
PubChem CID155327756
Molecular FormulaC16H7Cl2F4N3O3
Molecular Weight436.15 g/mol
Exact Mass434.98
IUPAC Name[2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate
SMILESCC(=O)Oc1cccc(F)c1-n1c(C(F)(F)F)cc2c(Cl)nc(Cl)nc2c1=O
InChIInChI=1S/C16H7Cl2F4N3O3/c1-6(26)28-9-4-2-3-8(19)12(9)25-10(16(20,21)22)5-7-11(14(25)27)23-15(18)24-13(7)17/h2-5H,1H3
InChIKeyLJARMHRUZNNQMG-UHFFFAOYSA-N
XLogP4.17
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.15
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate?
The IUPAC name of [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate (CID 155327756) is [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate.
What is the SMILES notation for [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate?
The canonical SMILES for [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate is CC(=O)Oc1cccc(F)c1-n1c(C(F)(F)F)cc2c(Cl)nc(Cl)nc2c1=O.
What is the InChIKey of [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate?
The InChIKey is LJARMHRUZNNQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2F4N3O3/c1-6(26)28-9-4-2-3-8(19)12(9)25-10(16(20,21)22)5-7-11(14(25)27)23-15(18)24-13(7)17/h2-5H,1H3.
What are the key properties of [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate?
[2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate has a molecular weight of 436.15 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,4-dichloro-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]-3-fluorophenyl] acetate is sourced from PubChem (CID 155327756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).