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

C22H19FN4O4 — CID 2010581

IUPAC(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O
InChIInChI=1S/C22H19FN4O4/c1-30-12-4-10-25-20(28)15(14-24)13-18-21(31-17-8-6-16(23)7-9-17)26-19-5-2-3-11-27(19)22(18)29/h2-3,5-9,11,13H,4,10,12H2,1H3,(H,25,28)/b15-13+
InChIKeyZFMHOVZIYIKWPG-FYWRMAATSA-N
MW422.42 g/mol
LogP2.69
Rot. Bonds8

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

(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 2010581) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID2010581
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O
InChIInChI=1S/C22H19FN4O4/c1-30-12-4-10-25-20(28)15(14-24)13-18-21(31-17-8-6-16(23)7-9-17)26-19-5-2-3-11-27(19)22(18)29/h2-3,5-9,11,13H,4,10,12H2,1H3,(H,25,28)/b15-13+
InChIKeyZFMHOVZIYIKWPG-FYWRMAATSA-N
XLogP2.69
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide (CID 2010581) is (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O.
What is the InChIKey of (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is ZFMHOVZIYIKWPG-FYWRMAATSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-30-12-4-10-25-20(28)15(14-24)13-18-21(31-17-8-6-16(23)7-9-17)26-19-5-2-3-11-27(19)22(18)29/h2-3,5-9,11,13H,4,10,12H2,1H3,(H,25,28)/b15-13+.
What are the key properties of (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 422.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 2010581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).