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

C23H21FN4O4 — CID 2025668

IUPAC(E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2c(C)cccn2c1=O
InChIInChI=1S/C23H21FN4O4/c1-15-7-5-11-28-20(15)27-22(32-19-9-4-3-8-18(19)24)17(23(28)30)13-16(14-25)21(29)26-10-6-12-31-2/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,26,29)/b16-13+
InChIKeyWWIFDKGADGIZNK-DTQAZKPQSA-N
MW436.44 g/mol
LogP2.99
Rot. Bonds8

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

(E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 2025668) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID2025668
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name(E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2c(C)cccn2c1=O
InChIInChI=1S/C23H21FN4O4/c1-15-7-5-11-28-20(15)27-22(32-19-9-4-3-8-18(19)24)17(23(28)30)13-16(14-25)21(29)26-10-6-12-31-2/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,26,29)/b16-13+
InChIKeyWWIFDKGADGIZNK-DTQAZKPQSA-N
XLogP2.99
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.99
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-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide (CID 2025668) is (E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-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-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2c(C)cccn2c1=O.
What is the InChIKey of (E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is WWIFDKGADGIZNK-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-15-7-5-11-28-20(15)27-22(32-19-9-4-3-8-18(19)24)17(23(28)30)13-16(14-25)21(29)26-10-6-12-31-2/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,26,29)/b16-13+.
What are the key properties of (E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 436.44 g/mol, XLogP of 2.99, 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-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 2025668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).