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

C21H17N3O4 — CID 2009956

IUPACethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2ccccn2c1=O
InChIInChI=1S/C21H17N3O4/c1-3-27-21(26)15(13-22)12-17-19(28-16-8-6-7-14(2)11-16)23-18-9-4-5-10-24(18)20(17)25/h4-12H,3H2,1-2H3/b15-12+
InChIKeyGLWOFKTYWPTJSW-NTCAYCPXSA-N
MW375.38 g/mol
LogP3.27
Rot. Bonds5

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

ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 2009956) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID2009956
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Nameethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2ccccn2c1=O
InChIInChI=1S/C21H17N3O4/c1-3-27-21(26)15(13-22)12-17-19(28-16-8-6-7-14(2)11-16)23-18-9-4-5-10-24(18)20(17)25/h4-12H,3H2,1-2H3/b15-12+
InChIKeyGLWOFKTYWPTJSW-NTCAYCPXSA-N
XLogP3.27
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (CID 2009956) is ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2ccccn2c1=O.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is GLWOFKTYWPTJSW-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-3-27-21(26)15(13-22)12-17-19(28-16-8-6-7-14(2)11-16)23-18-9-4-5-10-24(18)20(17)25/h4-12H,3H2,1-2H3/b15-12+.
What are the key properties of ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 375.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 2009956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).