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

C27H30N4O4 — CID 4238478

IUPAC3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1c(Oc2ccc(C(C)(C)C)cc2)nc2ccccn2c1=O
InChIInChI=1S/C27H30N4O4/c1-5-34-16-8-14-29-24(32)19(18-28)17-22-25(30-23-9-6-7-15-31(23)26(22)33)35-21-12-10-20(11-13-21)27(2,3)4/h6-7,9-13,15,17H,5,8,14,16H2,1-4H3,(H,29,32)
InChIKeyAXIRXNOVJWYFOQ-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.23
Rot. Bonds9

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

3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 4238478) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID4238478
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1c(Oc2ccc(C(C)(C)C)cc2)nc2ccccn2c1=O
InChIInChI=1S/C27H30N4O4/c1-5-34-16-8-14-29-24(32)19(18-28)17-22-25(30-23-9-6-7-15-31(23)26(22)33)35-21-12-10-20(11-13-21)27(2,3)4/h6-7,9-13,15,17H,5,8,14,16H2,1-4H3,(H,29,32)
InChIKeyAXIRXNOVJWYFOQ-UHFFFAOYSA-N
XLogP4.23
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3524645
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 3644342
3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 3726417
(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
(Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18838258
(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 6149223
(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
(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-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 2009121
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 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (CID 4238478) is 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)C(C#N)=Cc1c(Oc2ccc(C(C)(C)C)cc2)nc2ccccn2c1=O.
What is the InChIKey of 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is AXIRXNOVJWYFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-5-34-16-8-14-29-24(32)19(18-28)17-22-25(30-23-9-6-7-15-31(23)26(22)33)35-21-12-10-20(11-13-21)27(2,3)4/h6-7,9-13,15,17H,5,8,14,16H2,1-4H3,(H,29,32).
What are the key properties of 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 474.56 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 4238478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).