[2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate

C11H9F5N2O4 — CID 169034548

IUPAC[2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCn1c(=O)ccn(C(F)(F)C(F)(F)F)c1=O
InChIInChI=1S/C11H9F5N2O4/c1-6(2)8(20)22-5-17-7(19)3-4-18(9(17)21)11(15,16)10(12,13)14/h3-4H,1,5H2,2H3
InChIKeyDNOGYFJYVVXQLQ-UHFFFAOYSA-N
MW328.19 g/mol
LogP1.20
Rot. Bonds4

About [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate

[2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate (PubChem CID 169034548) has the molecular formula C11H9F5N2O4 and a molecular weight of 328.19 g/mol. Its IUPAC name is [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate
PubChem CID169034548
Molecular FormulaC11H9F5N2O4
Molecular Weight328.19 g/mol
Exact Mass328.05
IUPAC Name[2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCn1c(=O)ccn(C(F)(F)C(F)(F)F)c1=O
InChIInChI=1S/C11H9F5N2O4/c1-6(2)8(20)22-5-17-7(19)3-4-18(9(17)21)11(15,16)10(12,13)14/h3-4H,1,5H2,2H3
InChIKeyDNOGYFJYVVXQLQ-UHFFFAOYSA-N
XLogP1.20
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate (CID 169034548) is [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCn1c(=O)ccn(C(F)(F)C(F)(F)F)c1=O.
What is the InChIKey of [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate?
The InChIKey is DNOGYFJYVVXQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2O4/c1-6(2)8(20)22-5-17-7(19)3-4-18(9(17)21)11(15,16)10(12,13)14/h3-4H,1,5H2,2H3.
What are the key properties of [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate?
[2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate has a molecular weight of 328.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dioxo-3-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 169034548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).