3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H15ClF4N2O3 — CID 19702758

IUPAC3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1CC(=C)C
InChIInChI=1S/C19H15ClF4N2O3/c1-5-6-29-17-11(7-10(2)3)16(13(21)8-12(17)20)26-15(27)9-14(19(22,23)24)25(4)18(26)28/h1,8-9H,2,6-7H2,3-4H3
InChIKeyWNEYVWMKGWLCKR-UHFFFAOYSA-N
MW430.79 g/mol
LogP3.48
Rot. Bonds5

About 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19702758) has the molecular formula C19H15ClF4N2O3 and a molecular weight of 430.79 g/mol. Its IUPAC name is 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19702758
Molecular FormulaC19H15ClF4N2O3
Molecular Weight430.79 g/mol
Exact Mass430.07
IUPAC Name3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1CC(=C)C
InChIInChI=1S/C19H15ClF4N2O3/c1-5-6-29-17-11(7-10(2)3)16(13(21)8-12(17)20)26-15(27)9-14(19(22,23)24)25(4)18(26)28/h1,8-9H,2,6-7H2,3-4H3
InChIKeyWNEYVWMKGWLCKR-UHFFFAOYSA-N
XLogP3.48
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19702758) is 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C#CCOc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1CC(=C)C.
What is the InChIKey of 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WNEYVWMKGWLCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O3/c1-5-6-29-17-11(7-10(2)3)16(13(21)8-12(17)20)26-15(27)9-14(19(22,23)24)25(4)18(26)28/h1,8-9H,2,6-7H2,3-4H3.
What are the key properties of 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 430.79 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19702758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).