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

C16H13ClF4N2O3 — CID 15279945

IUPAC3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=C(C)Cc1c(O)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C16H13ClF4N2O3/c1-7(2)4-8-13(10(18)5-9(17)14(8)25)23-12(24)6-11(16(19,20)21)22(3)15(23)26/h5-6,25H,1,4H2,2-3H3
InChIKeyVSMLNUBCIMYKKK-UHFFFAOYSA-N
MW392.74 g/mol
LogP3.17
Rot. Bonds3

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

3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15279945) has the molecular formula C16H13ClF4N2O3 and a molecular weight of 392.74 g/mol. Its IUPAC name is 3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15279945
Molecular FormulaC16H13ClF4N2O3
Molecular Weight392.74 g/mol
Exact Mass392.06
IUPAC Name3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=C(C)Cc1c(O)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C16H13ClF4N2O3/c1-7(2)4-8-13(10(18)5-9(17)14(8)25)23-12(24)6-11(16(19,20)21)22(3)15(23)26/h5-6,25H,1,4H2,2-3H3
InChIKeyVSMLNUBCIMYKKK-UHFFFAOYSA-N
XLogP3.17
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione
CID 11267757
1-(2-Allyl-4-chloro-3-hydroxyphenyl)-3-methyl-4-trifluoromethyl-1,2,3,6-tetrahydropyrimidine-2,6,-dione
CID 15278457
3-[4-Chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-prop-2-ynoxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19702758
3-[4-Chloro-6-fluoro-3-methoxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19702759
[6-Chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate
CID 19702762
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate
CID 19702764
1-[4-Chloro-6-fluoro-3-hydroxy-2-(2,3-epoxy-2-methylpropyl)phenyl]-3-methyl-4-trifluoromethyl-1,2,3,6-tetrahydropyrimidine-2,6-dione
CID 19702766
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate
CID 19702769
[6-Chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate
CID 19702771
[6-Chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate
CID 19702775
[6-Chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate
CID 19702779
3-[4-Chloro-6-fluoro-2-(2-methylprop-2-enyl)-3-propan-2-yloxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19702781

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15279945) is 3-[4-chloro-6-fluoro-3-hydroxy-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-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=C(C)Cc1c(O)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-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is VSMLNUBCIMYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O3/c1-7(2)4-8-13(10(18)5-9(17)14(8)25)23-12(24)6-11(16(19,20)21)22(3)15(23)26/h5-6,25H,1,4H2,2-3H3.
What are the key properties of 3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 392.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15279945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).