(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C11H12F3N3O3 — CID 47135218

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C11H12F3N3O3/c1-16-5-7(9(19)17(2)10(16)20)3-4-8(18)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,18)/b4-3+
InChIKeyHPVNFGYIZAOLSZ-ONEGZZNKSA-N
MW291.23 g/mol
LogP-0.22
Rot. Bonds3

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 47135218) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID47135218
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C11H12F3N3O3/c1-16-5-7(9(19)17(2)10(16)20)3-4-8(18)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,18)/b4-3+
InChIKeyHPVNFGYIZAOLSZ-ONEGZZNKSA-N
XLogP-0.22
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 47135218) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is Cn1cc(/C=C/C(=O)NCC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is HPVNFGYIZAOLSZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-16-5-7(9(19)17(2)10(16)20)3-4-8(18)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,18)/b4-3+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 291.23 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 47135218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).