2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C24H24N4O5 — CID 3524645

IUPAC2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1c(Oc2ccc(OC)cc2)nc2ccccn2c1=O
InChIInChI=1S/C24H24N4O5/c1-3-32-14-6-12-26-22(29)17(16-25)15-20-23(33-19-10-8-18(31-2)9-11-19)27-21-7-4-5-13-28(21)24(20)30/h4-5,7-11,13,15H,3,6,12,14H2,1-2H3,(H,26,29)
InChIKeyBSWHLORDSRRQQA-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.95
Rot. Bonds10

About 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 3524645) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID3524645
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1c(Oc2ccc(OC)cc2)nc2ccccn2c1=O
InChIInChI=1S/C24H24N4O5/c1-3-32-14-6-12-26-22(29)17(16-25)15-20-23(33-19-10-8-18(31-2)9-11-19)27-21-7-4-5-13-28(21)24(20)30/h4-5,7-11,13,15H,3,6,12,14H2,1-2H3,(H,26,29)
InChIKeyBSWHLORDSRRQQA-UHFFFAOYSA-N
XLogP2.95
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 4238478
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-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 6174506
(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6297987
(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 6149223
(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2022201
(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6038132
3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 3249790
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5038280
3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3976179
3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 3746861

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 3524645) is 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is CCOCCCNC(=O)C(C#N)=Cc1c(Oc2ccc(OC)cc2)nc2ccccn2c1=O.
What is the InChIKey of 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is BSWHLORDSRRQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-3-32-14-6-12-26-22(29)17(16-25)15-20-23(33-19-10-8-18(31-2)9-11-19)27-21-7-4-5-13-28(21)24(20)30/h4-5,7-11,13,15H,3,6,12,14H2,1-2H3,(H,26,29).
What are the key properties of 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 448.48 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 3524645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).