3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione

C21H19ClFN3O4 — CID 134221236

IUPAC3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESC=C(C)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C21H19ClFN3O4/c1-12(2)11-29-20-17(6-5-7-24-20)30-18-10-16(15(23)9-14(18)22)26-19(27)8-13(3)25(4)21(26)28/h5-10H,1,11H2,2-4H3
InChIKeyXCQVZEIJACVNPD-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.78
Rot. Bonds6

About 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 134221236) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
PubChem CID134221236
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESC=C(C)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C21H19ClFN3O4/c1-12(2)11-29-20-17(6-5-7-24-20)30-18-10-16(15(23)9-14(18)22)26-19(27)8-13(3)25(4)21(26)28/h5-10H,1,11H2,2-4H3
InChIKeyXCQVZEIJACVNPD-UHFFFAOYSA-N
XLogP3.78
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione (CID 134221236) is 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione is C=C(C)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is XCQVZEIJACVNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c1-12(2)11-29-20-17(6-5-7-24-20)30-18-10-16(15(23)9-14(18)22)26-19(27)8-13(3)25(4)21(26)28/h5-10H,1,11H2,2-4H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 431.85 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 134221236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).