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

C17H15ClF4N2O3 — CID 19702759

IUPAC3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=C(C)Cc1c(OC)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H15ClF4N2O3/c1-8(2)5-9-14(11(19)6-10(18)15(9)27-4)24-13(25)7-12(17(20,21)22)23(3)16(24)26/h6-7H,1,5H2,2-4H3
InChIKeyCGWAGFBDTSFZJV-UHFFFAOYSA-N
MW406.76 g/mol
LogP3.47
Rot. Bonds4

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

3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19702759) has the molecular formula C17H15ClF4N2O3 and a molecular weight of 406.76 g/mol. Its IUPAC name is 3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19702759
Molecular FormulaC17H15ClF4N2O3
Molecular Weight406.76 g/mol
Exact Mass406.07
IUPAC Name3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=C(C)Cc1c(OC)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H15ClF4N2O3/c1-8(2)5-9-14(11(19)6-10(18)15(9)27-4)24-13(25)7-12(17(20,21)22)23(3)16(24)26/h6-7H,1,5H2,2-4H3
InChIKeyCGWAGFBDTSFZJV-UHFFFAOYSA-N
XLogP3.47
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.76
LogP ≤ 53.47
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-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19702759) is 3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=C(C)Cc1c(OC)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is CGWAGFBDTSFZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N2O3/c1-8(2)5-9-14(11(19)6-10(18)15(9)27-4)24-13(25)7-12(17(20,21)22)23(3)16(24)26/h6-7H,1,5H2,2-4H3.
What are the key properties of 3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 406.76 g/mol, XLogP of 3.47, 4 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-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19702759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).