(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

C16H15F3N4O4 — CID 94108884

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2ccc(OCC(F)(F)F)nc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H15F3N4O4/c1-22-8-10(14(25)23(2)15(22)26)3-5-12(24)21-11-4-6-13(20-7-11)27-9-16(17,18)19/h3-8H,9H2,1-2H3,(H,21,24)/b5-3+
InChIKeyFHGWIJPKMMFGHM-HWKANZROSA-N
MW384.31 g/mol
LogP1.07
Rot. Bonds5

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 94108884) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
PubChem CID94108884
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2ccc(OCC(F)(F)F)nc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H15F3N4O4/c1-22-8-10(14(25)23(2)15(22)26)3-5-12(24)21-11-4-6-13(20-7-11)27-9-16(17,18)19/h3-8H,9H2,1-2H3,(H,21,24)/b5-3+
InChIKeyFHGWIJPKMMFGHM-HWKANZROSA-N
XLogP1.07
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (CID 94108884) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2ccc(OCC(F)(F)F)nc2)c(=O)n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?
The InChIKey is FHGWIJPKMMFGHM-HWKANZROSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c1-22-8-10(14(25)23(2)15(22)26)3-5-12(24)21-11-4-6-13(20-7-11)27-9-16(17,18)19/h3-8H,9H2,1-2H3,(H,21,24)/b5-3+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 384.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 94108884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).