(Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C23H20N4O4 — CID 2011575

IUPAC(Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H20N4O4/c1-16-5-7-18(8-6-16)31-21-19(23(29)27-9-3-2-4-20(27)25-21)14-17(15-24)22(28)26-10-12-30-13-11-26/h2-9,14H,10-13H2,1H3/b17-14-
InChIKeyLKXHQKCOSROVHX-VKAVYKQESA-N
MW416.44 g/mol
LogP2.56
Rot. Bonds4

About (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 2011575) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID2011575
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name(Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H20N4O4/c1-16-5-7-18(8-6-16)31-21-19(23(29)27-9-3-2-4-20(27)25-21)14-17(15-24)22(28)26-10-12-30-13-11-26/h2-9,14H,10-13H2,1H3/b17-14-
InChIKeyLKXHQKCOSROVHX-VKAVYKQESA-N
XLogP2.56
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile with MolForge

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Related Compounds

3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3985176
(E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 2031146
(Z)-2-cyano-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838305
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838307
(E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 2016209
(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2010831
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838312
2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4684303
(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(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-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3380416

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 2011575) is (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)N2CCOCC2)cc1.
What is the InChIKey of (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is LKXHQKCOSROVHX-VKAVYKQESA-N. The full InChI is InChI=1S/C23H20N4O4/c1-16-5-7-18(8-6-16)31-21-19(23(29)27-9-3-2-4-20(27)25-21)14-17(15-24)22(28)26-10-12-30-13-11-26/h2-9,14H,10-13H2,1H3/b17-14-.
What are the key properties of (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 416.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2011575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).