2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide

C26H22N4O4 — CID 3834842

IUPAC2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)c1C
InChIInChI=1S/C26H22N4O4/c1-16-7-4-10-22(18(16)3)34-25-21(26(32)30-11-5-8-17(2)23(30)29-25)13-19(14-27)24(31)28-15-20-9-6-12-33-20/h4-13H,15H2,1-3H3,(H,28,31)
InChIKeyJFCVEDUONNPRIJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.23
Rot. Bonds6

About 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide

2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 3834842) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID3834842
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)c1C
InChIInChI=1S/C26H22N4O4/c1-16-7-4-10-22(18(16)3)34-25-21(26(32)30-11-5-8-17(2)23(30)29-25)13-19(14-27)24(31)28-15-20-9-6-12-33-20/h4-13H,15H2,1-3H3,(H,28,31)
InChIKeyJFCVEDUONNPRIJ-UHFFFAOYSA-N
XLogP4.23
TPSA109.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.23
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'}

Analyze 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

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
(Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838607
(E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 2001575
2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4684303
2-cyano-N-ethyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4030312
N-benzyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 5218541
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)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 6082692
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838719
2-cyano-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3726040
2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4014017
2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3873843

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 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) is 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide is Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)c1C.
What is the InChIKey of 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is JFCVEDUONNPRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-16-7-4-10-22(18(16)3)34-25-21(26(32)30-11-5-8-17(2)23(30)29-25)13-19(14-27)24(31)28-15-20-9-6-12-33-20/h4-13H,15H2,1-3H3,(H,28,31).
What are the key properties of 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 454.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3834842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).