(E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C21H17FN4O3 — CID 2005076

IUPAC(E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(F)cc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C21H17FN4O3/c1-3-24-19(27)14(12-23)11-17-20(29-16-8-6-15(22)7-9-16)25-18-13(2)5-4-10-26(18)21(17)28/h4-11H,3H2,1-2H3,(H,24,27)/b14-11+
InChIKeyRLJXRDPZSUDLIS-SDNWHVSQSA-N
MW392.39 g/mol
LogP2.98
Rot. Bonds5

About (E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 2005076) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is (E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID2005076
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name(E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(F)cc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C21H17FN4O3/c1-3-24-19(27)14(12-23)11-17-20(29-16-8-6-15(22)7-9-16)25-18-13(2)5-4-10-26(18)21(17)28/h4-11H,3H2,1-2H3,(H,24,27)/b14-11+
InChIKeyRLJXRDPZSUDLIS-SDNWHVSQSA-N
XLogP2.98
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.98
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-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 2005076) is (E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is CCNC(=O)/C(C#N)=C/c1c(Oc2ccc(F)cc2)nc2c(C)cccn2c1=O.
What is the InChIKey of (E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is RLJXRDPZSUDLIS-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-3-24-19(27)14(12-23)11-17-20(29-16-8-6-15(22)7-9-16)25-18-13(2)5-4-10-26(18)21(17)28/h4-11H,3H2,1-2H3,(H,24,27)/b14-11+.
What are the key properties of (E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 392.39 g/mol, XLogP of 2.98, 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-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 2005076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).