(E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide

C23H20N4O3 — CID 6082692

IUPAC(E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2C)nc2ccccn2c1=O
InChIInChI=1S/C23H20N4O3/c1-4-11-25-21(28)17(14-24)13-18-22(30-19-9-7-8-15(2)16(19)3)26-20-10-5-6-12-27(20)23(18)29/h4-10,12-13H,1,11H2,2-3H3,(H,25,28)/b17-13+
InChIKeyLUWVQDWDMGBEOH-GHRIWEEISA-N
MW400.44 g/mol
LogP3.31
Rot. Bonds6

About (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 6082692) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
PubChem CID6082692
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2C)nc2ccccn2c1=O
InChIInChI=1S/C23H20N4O3/c1-4-11-25-21(28)17(14-24)13-18-22(30-19-9-7-8-15(2)16(19)3)26-20-10-5-6-12-27(20)23(18)29/h4-10,12-13H,1,11H2,2-3H3,(H,25,28)/b17-13+
InChIKeyLUWVQDWDMGBEOH-GHRIWEEISA-N
XLogP3.31
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 3775699
(Z)-2-cyano-N-(2-methoxyethyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2007553
(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838589
(Z)-2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838697
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-ethylprop-2-enamide
CID 3801121
2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 4669648
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6246235
(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2014434
3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 3254314
2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 3976261
(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2022201
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide (CID 6082692) is (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2C)nc2ccccn2c1=O.
What is the InChIKey of (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide?
The InChIKey is LUWVQDWDMGBEOH-GHRIWEEISA-N. The full InChI is InChI=1S/C23H20N4O3/c1-4-11-25-21(28)17(14-24)13-18-22(30-19-9-7-8-15(2)16(19)3)26-20-10-5-6-12-27(20)23(18)29/h4-10,12-13H,1,11H2,2-3H3,(H,25,28)/b17-13+.
What are the key properties of (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 6082692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).