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

C22H19ClN4O4 — CID 2022201

IUPAC(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2Cl)nc2ccccn2c1=O
InChIInChI=1S/C22H19ClN4O4/c1-30-12-6-10-25-20(28)15(14-24)13-16-21(31-18-8-3-2-7-17(18)23)26-19-9-4-5-11-27(19)22(16)29/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,25,28)/b15-13+
InChIKeyNEFGDMZFTZISBN-FYWRMAATSA-N
MW438.87 g/mol
LogP3.20
Rot. Bonds8

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

(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 2022201) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID2022201
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2Cl)nc2ccccn2c1=O
InChIInChI=1S/C22H19ClN4O4/c1-30-12-6-10-25-20(28)15(14-24)13-16-21(31-18-8-3-2-7-17(18)23)26-19-9-4-5-11-27(19)22(16)29/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,25,28)/b15-13+
InChIKeyNEFGDMZFTZISBN-FYWRMAATSA-N
XLogP3.20
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.20
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

(2E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
CID 5901148
(2E)-3-[2-(2-chlorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
CID 5916865
(2E)-2-Cyano-N-methyl-3-{4-oxo-2-phenoxy-4H-pyrido[1,2-A]pyrimidin-3-YL}prop-2-enamide
CID 946547
(2E)-2-cyano-N-ethyl-3-[2-(4-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 1998785
(2E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(2-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2000043
(2E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2002030
(2E)-2-cyano-N-ethyl-3-[2-(2-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2004626
(2E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2010581
(2E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 2016575
(2E)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2025668
(2E)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 2036588
(2E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 5846856

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 2022201) is (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2Cl)nc2ccccn2c1=O.
What is the InChIKey of (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is NEFGDMZFTZISBN-FYWRMAATSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-30-12-6-10-25-20(28)15(14-24)13-16-21(31-18-8-3-2-7-17(18)23)26-19-9-4-5-11-27(19)22(16)29/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,25,28)/b15-13+.
What are the key properties of (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 438.87 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 2022201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).