(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide

C26H19FN4O3 — CID 18838419

IUPAC(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C26H19FN4O3/c1-2-17-6-12-21(13-7-17)34-25-22(26(33)31-14-4-3-5-23(31)30-25)15-18(16-28)24(32)29-20-10-8-19(27)9-11-20/h3-15H,2H2,1H3,(H,29,32)/b18-15-
InChIKeyVKVXICMDJVHVIB-SDXDJHTJSA-N
MW454.46 g/mol
LogP4.73
Rot. Bonds6

About (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide

(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 18838419) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID18838419
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC Name(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C26H19FN4O3/c1-2-17-6-12-21(13-7-17)34-25-22(26(33)31-14-4-3-5-23(31)30-25)15-18(16-28)24(32)29-20-10-8-19(27)9-11-20/h3-15H,2H2,1H3,(H,29,32)/b18-15-
InChIKeyVKVXICMDJVHVIB-SDXDJHTJSA-N
XLogP4.73
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.73
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

(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838307
(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838425
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2016642
(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 6149223
(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 2009121
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6246235
3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 3885833
2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3709158
(Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18838258
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 44794412
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3364212

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide (CID 18838419) is (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide is CCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is VKVXICMDJVHVIB-SDXDJHTJSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-2-17-6-12-21(13-7-17)34-25-22(26(33)31-14-4-3-5-23(31)30-25)15-18(16-28)24(32)29-20-10-8-19(27)9-11-20/h3-15H,2H2,1H3,(H,29,32)/b18-15-.
What are the key properties of (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 454.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 18838419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).