ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

C24H23N3O4 — CID 3406496

IUPACethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(Oc2cc(C)ccc2C(C)C)nc2ccccn2c1=O
InChIInChI=1S/C24H23N3O4/c1-5-30-24(29)17(14-25)13-19-22(26-21-8-6-7-11-27(21)23(19)28)31-20-12-16(4)9-10-18(20)15(2)3/h6-13,15H,5H2,1-4H3
InChIKeyOUFDESRXSFHXEY-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.39
Rot. Bonds6

About ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 3406496) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID3406496
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Nameethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(Oc2cc(C)ccc2C(C)C)nc2ccccn2c1=O
InChIInChI=1S/C24H23N3O4/c1-5-30-24(29)17(14-25)13-19-22(26-21-8-6-7-11-27(21)23(19)28)31-20-12-16(4)9-10-18(20)15(2)3/h6-13,15H,5H2,1-4H3
InChIKeyOUFDESRXSFHXEY-UHFFFAOYSA-N
XLogP4.39
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.39
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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Related Compounds

ethyl 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3542830
2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4729308
2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 4729305
2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729315
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-ethylprop-2-enamide
CID 3801121
(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 3644342
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3364212
(Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 2011575
(Z)-2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838697
2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
CID 3704634
2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 3775699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (CID 3406496) is ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1c(Oc2cc(C)ccc2C(C)C)nc2ccccn2c1=O.
What is the InChIKey of ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is OUFDESRXSFHXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-5-30-24(29)17(14-25)13-19-22(26-21-8-6-7-11-27(21)23(19)28)31-20-12-16(4)9-10-18(20)15(2)3/h6-13,15H,5H2,1-4H3.
What are the key properties of ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 417.47 g/mol, XLogP of 4.39, 6 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-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 3406496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).