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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).