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

C27H22N4O4 — CID 18838425

IUPAC(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C27H22N4O4/c1-3-18-10-12-21(13-11-18)35-26-23(27(33)31-14-5-4-9-24(31)30-26)15-19(17-28)25(32)29-20-7-6-8-22(16-20)34-2/h4-16H,3H2,1-2H3,(H,29,32)/b19-15-
InChIKeyHOOAWFVYVIXPNL-CYVLTUHYSA-N
MW466.50 g/mol
LogP4.60
Rot. Bonds7

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

(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 18838425) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID18838425
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C27H22N4O4/c1-3-18-10-12-21(13-11-18)35-26-23(27(33)31-14-5-4-9-24(31)30-26)15-19(17-28)25(32)29-20-7-6-8-22(16-20)34-2/h4-16H,3H2,1-2H3,(H,29,32)/b19-15-
InChIKeyHOOAWFVYVIXPNL-CYVLTUHYSA-N
XLogP4.60
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 44794412
(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-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838565
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6246235
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2016642
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 6149223
3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 3885833
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838336
(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-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3364212
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838719

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-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide (CID 18838425) is (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide is CCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(OC)c2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is HOOAWFVYVIXPNL-CYVLTUHYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-3-18-10-12-21(13-11-18)35-26-23(27(33)31-14-5-4-9-24(31)30-26)15-19(17-28)25(32)29-20-7-6-8-22(16-20)34-2/h4-16H,3H2,1-2H3,(H,29,32)/b19-15-.
What are the key properties of (Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 466.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18838425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).