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

C27H24N4O4 — CID 3726417

IUPAC3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C27H24N4O4/c1-27(2,3)19-9-11-20(12-10-19)35-25-22(26(33)31-13-5-4-8-23(31)30-25)15-18(16-28)24(32)29-17-21-7-6-14-34-21/h4-15H,17H2,1-3H3,(H,29,32)
InChIKeyDYUGQKMOYXYQGE-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.60
Rot. Bonds6

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

3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 3726417) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID3726417
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C27H24N4O4/c1-27(2,3)19-9-11-20(12-10-19)35-25-22(26(33)31-13-5-4-8-23(31)30-25)15-18(16-28)24(32)29-17-21-7-6-14-34-21/h4-15H,17H2,1-3H3,(H,29,32)
InChIKeyDYUGQKMOYXYQGE-UHFFFAOYSA-N
XLogP4.60
TPSA109.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
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

2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4684303
3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 4238478
(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
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3968900
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5038280
(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 6149223
2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 3834842
2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3524645
3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 3746861
(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 2009121
(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2014434

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-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 3726417) is 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)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-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is CC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is DYUGQKMOYXYQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-27(2,3)19-9-11-20(12-10-19)35-25-22(26(33)31-13-5-4-8-23(31)30-25)15-18(16-28)24(32)29-17-21-7-6-14-34-21/h4-15H,17H2,1-3H3,(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-(furan-2-ylmethyl)prop-2-enamide?
3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 468.51 g/mol, XLogP of 4.60, 6 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-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3726417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).