ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate

C24H23N3O4 — CID 2035575

IUPACethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc2ccccn2c1=O
InChIInChI=1S/C24H23N3O4/c1-5-30-23(29)16(15-25)14-19-21(26-20-8-6-7-13-27(20)22(19)28)31-18-11-9-17(10-12-18)24(2,3)4/h6-14H,5H2,1-4H3/b16-14+
InChIKeyNBPMQDOGCXYKAZ-JQIJEIRASA-N
MW417.47 g/mol
LogP4.25
Rot. Bonds5

About ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate (PubChem CID 2035575) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
PubChem CID2035575
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Nameethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc2ccccn2c1=O
InChIInChI=1S/C24H23N3O4/c1-5-30-23(29)16(15-25)14-19-21(26-20-8-6-7-13-27(20)22(19)28)31-18-11-9-17(10-12-18)24(2,3)4/h6-14H,5H2,1-4H3/b16-14+
InChIKeyNBPMQDOGCXYKAZ-JQIJEIRASA-N
XLogP4.25
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.25
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)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate (CID 2035575) is ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc2ccccn2c1=O.
What is the InChIKey of ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is NBPMQDOGCXYKAZ-JQIJEIRASA-N. The full InChI is InChI=1S/C24H23N3O4/c1-5-30-23(29)16(15-25)14-19-21(26-20-8-6-7-13-27(20)22(19)28)31-18-11-9-17(10-12-18)24(2,3)4/h6-14H,5H2,1-4H3/b16-14+.
What are the key properties of ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 417.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 2035575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).