[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate

C21H21ClF4N2O4 — CID 19702771

IUPAC[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)Cc1c(OC(=O)C(C)(C)C)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C21H21ClF4N2O4/c1-10(2)7-11-16(13(23)8-12(22)17(11)32-18(30)20(3,4)5)28-15(29)9-14(21(24,25)26)27(6)19(28)31/h8-9H,1,7H2,2-6H3
InChIKeyKYFIBFXYYBHBCJ-UHFFFAOYSA-N
MW476.85 g/mol
LogP4.42
Rot. Bonds4

About [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate

[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 19702771) has the molecular formula C21H21ClF4N2O4 and a molecular weight of 476.85 g/mol. Its IUPAC name is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate
PubChem CID19702771
Molecular FormulaC21H21ClF4N2O4
Molecular Weight476.85 g/mol
Exact Mass476.11
IUPAC Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)Cc1c(OC(=O)C(C)(C)C)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C21H21ClF4N2O4/c1-10(2)7-11-16(13(23)8-12(22)17(11)32-18(30)20(3,4)5)28-15(29)9-14(21(24,25)26)27(6)19(28)31/h8-9H,1,7H2,2-6H3
InChIKeyKYFIBFXYYBHBCJ-UHFFFAOYSA-N
XLogP4.42
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.85
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [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) is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate is C=C(C)Cc1c(OC(=O)C(C)(C)C)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is KYFIBFXYYBHBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N2O4/c1-10(2)7-11-16(13(23)8-12(22)17(11)32-18(30)20(3,4)5)28-15(29)9-14(21(24,25)26)27(6)19(28)31/h8-9H,1,7H2,2-6H3.
What are the key properties of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate?
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 476.85 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 19702771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).