(E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C20H15FN4O3 — CID 2004626

IUPAC(E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O
InChIInChI=1S/C20H15FN4O3/c1-2-23-18(26)13(12-22)11-14-19(28-16-8-4-3-7-15(16)21)24-17-9-5-6-10-25(17)20(14)27/h3-11H,2H2,1H3,(H,23,26)/b13-11+
InChIKeyUDDAXANTWIHUFN-ACCUITESSA-N
MW378.36 g/mol
LogP2.67
Rot. Bonds5

About (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 2004626) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID2004626
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name(E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O
InChIInChI=1S/C20H15FN4O3/c1-2-23-18(26)13(12-22)11-14-19(28-16-8-4-3-7-15(16)21)24-17-9-5-6-10-25(17)20(14)27/h3-11H,2H2,1H3,(H,23,26)/b13-11+
InChIKeyUDDAXANTWIHUFN-ACCUITESSA-N
XLogP2.67
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 2004626) is (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is CCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O.
What is the InChIKey of (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is UDDAXANTWIHUFN-ACCUITESSA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-2-23-18(26)13(12-22)11-14-19(28-16-8-4-3-7-15(16)21)24-17-9-5-6-10-25(17)20(14)27/h3-11H,2H2,1H3,(H,23,26)/b13-11+.
What are the key properties of (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 378.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 2004626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).