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

C26H19FN4O3 — CID 2009121

IUPAC(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C\c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H19FN4O3/c27-20-9-11-21(12-10-20)34-25-22(26(33)31-15-5-4-8-23(31)30-25)16-19(17-28)24(32)29-14-13-18-6-2-1-3-7-18/h1-12,15-16H,13-14H2,(H,29,32)/b19-16+
InChIKeyOWYOCJMXHPEVHQ-KNTRCKAVSA-N
MW454.46 g/mol
LogP3.89
Rot. Bonds7

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

(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 2009121) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID2009121
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC Name(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C\c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H19FN4O3/c27-20-9-11-21(12-10-20)34-25-22(26(33)31-15-5-4-8-23(31)30-25)16-19(17-28)24(32)29-14-13-18-6-2-1-3-7-18/h1-12,15-16H,13-14H2,(H,29,32)/b19-16+
InChIKeyOWYOCJMXHPEVHQ-KNTRCKAVSA-N
XLogP3.89
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.89
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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Related Compounds

3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 3746861
(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 6149223
(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 18838419
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838307
2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 3976261
2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3524645
(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2014434
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 6174506
3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 4238478
(Z)-2-cyano-N-(2-methoxyethyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2007553
3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3976179

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-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide (CID 2009121) is (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)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-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide is N#C/C(=C\c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is OWYOCJMXHPEVHQ-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H19FN4O3/c27-20-9-11-21(12-10-20)34-25-22(26(33)31-15-5-4-8-23(31)30-25)16-19(17-28)24(32)29-14-13-18-6-2-1-3-7-18/h1-12,15-16H,13-14H2,(H,29,32)/b19-16+.
What are the key properties of (E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide?
(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 454.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 2009121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).