(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide

C25H17ClN4O3 — CID 2014434

IUPAC(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c(Oc2ccccc2Cl)nc2ccccn2c1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C25H17ClN4O3/c26-20-10-4-5-11-21(20)33-24-19(25(32)30-13-7-6-12-22(30)29-24)14-18(15-27)23(31)28-16-17-8-2-1-3-9-17/h1-14H,16H2,(H,28,31)/b18-14+
InChIKeyDFLBRXBEQOXTMG-NBVRZTHBSA-N
MW456.89 g/mol
LogP4.36
Rot. Bonds6

About (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide (PubChem CID 2014434) has the molecular formula C25H17ClN4O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
PubChem CID2014434
Molecular FormulaC25H17ClN4O3
Molecular Weight456.89 g/mol
Exact Mass456.10
IUPAC Name(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c(Oc2ccccc2Cl)nc2ccccn2c1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C25H17ClN4O3/c26-20-10-4-5-11-21(20)33-24-19(25(32)30-13-7-6-12-22(30)29-24)14-18(15-27)23(31)28-16-17-8-2-1-3-9-17/h1-14H,16H2,(H,28,31)/b18-14+
InChIKeyDFLBRXBEQOXTMG-NBVRZTHBSA-N
XLogP4.36
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2022201
3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 3885833
2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 3775699
(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 2009121
3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
CID 4661651
(Z)-N-(2-chlorophenyl)-2-cyano-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
CID 18838231
(Z)-2-cyano-N-(2-methoxyethyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2007553
(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-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 3976261
N-benzyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 5218541
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-ethylprop-2-enamide
CID 3801121
3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3976179

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide (CID 2014434) is (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1c(Oc2ccccc2Cl)nc2ccccn2c1=O)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide?
The InChIKey is DFLBRXBEQOXTMG-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H17ClN4O3/c26-20-10-4-5-11-21(20)33-24-19(25(32)30-13-7-6-12-22(30)29-24)14-18(15-27)23(31)28-16-17-8-2-1-3-9-17/h1-14H,16H2,(H,28,31)/b18-14+.
What are the key properties of (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 456.89 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 2014434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).