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

C23H21FN4O4 — CID 2000043

IUPAC(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O
InChIInChI=1S/C23H21FN4O4/c1-2-31-13-7-11-26-21(29)16(15-25)14-17-22(32-19-9-4-3-8-18(19)24)27-20-10-5-6-12-28(20)23(17)30/h3-6,8-10,12,14H,2,7,11,13H2,1H3,(H,26,29)/b16-14+
InChIKeyQHWFOKBGOMEKSZ-JQIJEIRASA-N
MW436.44 g/mol
LogP3.08
Rot. Bonds9

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

(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 2000043) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID2000043
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O
InChIInChI=1S/C23H21FN4O4/c1-2-31-13-7-11-26-21(29)16(15-25)14-17-22(32-19-9-4-3-8-18(19)24)27-20-10-5-6-12-28(20)23(17)30/h3-6,8-10,12,14H,2,7,11,13H2,1H3,(H,26,29)/b16-14+
InChIKeyQHWFOKBGOMEKSZ-JQIJEIRASA-N
XLogP3.08
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.08
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-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 2000043) is (E)-2-cyano-N-(3-ethoxypropyl)-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-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O.
What is the InChIKey of (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is QHWFOKBGOMEKSZ-JQIJEIRASA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-2-31-13-7-11-26-21(29)16(15-25)14-17-22(32-19-9-4-3-8-18(19)24)27-20-10-5-6-12-28(20)23(17)30/h3-6,8-10,12,14H,2,7,11,13H2,1H3,(H,26,29)/b16-14+.
What are the key properties of (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 436.44 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 2000043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).