3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H13ClF4N2O3 — CID 11326821

IUPAC3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=C(C)COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF4N2O3/c1-8(2)7-26-12-5-11(10(18)4-9(12)17)23-14(24)6-13(16(19,20)21)22(3)15(23)25/h4-6H,1,7H2,2-3H3
InChIKeyJHIRMAKRGXYMQT-UHFFFAOYSA-N
MW392.74 g/mol
LogP3.30
Rot. Bonds4

About 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11326821) has the molecular formula C16H13ClF4N2O3 and a molecular weight of 392.74 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11326821
Molecular FormulaC16H13ClF4N2O3
Molecular Weight392.74 g/mol
Exact Mass392.06
IUPAC Name3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=C(C)COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF4N2O3/c1-8(2)7-26-12-5-11(10(18)4-9(12)17)23-14(24)6-13(16(19,20)21)22(3)15(23)25/h4-6H,1,7H2,2-3H3
InChIKeyJHIRMAKRGXYMQT-UHFFFAOYSA-N
XLogP3.30
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.74
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11326821) is 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=C(C)COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is JHIRMAKRGXYMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O3/c1-8(2)7-26-12-5-11(10(18)4-9(12)17)23-14(24)6-13(16(19,20)21)22(3)15(23)25/h4-6H,1,7H2,2-3H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 392.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11326821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).