ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

C20H13Cl2N3O4 — CID 3542830

IUPACethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O
InChIInChI=1S/C20H13Cl2N3O4/c1-2-28-20(27)12(11-23)9-14-18(29-16-7-6-13(21)10-15(16)22)24-17-5-3-4-8-25(17)19(14)26/h3-10H,2H2,1H3
InChIKeyWREUWRZLFFBPRE-UHFFFAOYSA-N
MW430.25 g/mol
LogP4.26
Rot. Bonds5

About ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 3542830) has the molecular formula C20H13Cl2N3O4 and a molecular weight of 430.25 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID3542830
Molecular FormulaC20H13Cl2N3O4
Molecular Weight430.25 g/mol
Exact Mass429.03
IUPAC Nameethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O
InChIInChI=1S/C20H13Cl2N3O4/c1-2-28-20(27)12(11-23)9-14-18(29-16-7-6-13(21)10-15(16)22)24-17-5-3-4-8-25(17)19(14)26/h3-10H,2H2,1H3
InChIKeyWREUWRZLFFBPRE-UHFFFAOYSA-N
XLogP4.26
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
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'}

Analyze ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3406496
(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 6891144
2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4318307
(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6186772
(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2010831
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-ethylprop-2-enamide
CID 3801121
(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2014434
(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2022201
3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 3885833
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3985176
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 3644342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (CID 3542830) is ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O.
What is the InChIKey of ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is WREUWRZLFFBPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4/c1-2-28-20(27)12(11-23)9-14-18(29-16-7-6-13(21)10-15(16)22)24-17-5-3-4-8-25(17)19(14)26/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 430.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 3542830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).