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

C24H23ClN4O4 — CID 6174506

IUPAC(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide
SMILESCC(C)OCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O
InChIInChI=1S/C24H23ClN4O4/c1-16(2)32-13-5-11-27-22(30)17(15-26)14-20-23(33-19-9-7-18(25)8-10-19)28-21-6-3-4-12-29(21)24(20)31/h3-4,6-10,12,14,16H,5,11,13H2,1-2H3,(H,27,30)/b17-14+
InChIKeyOTCPCTVXXFPNLD-SAPNQHFASA-N
MW466.93 g/mol
LogP3.98
Rot. Bonds9

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

(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide (PubChem CID 6174506) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide
PubChem CID6174506
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide
SMILESCC(C)OCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O
InChIInChI=1S/C24H23ClN4O4/c1-16(2)32-13-5-11-27-22(30)17(15-26)14-20-23(33-19-9-7-18(25)8-10-19)28-21-6-3-4-12-29(21)24(20)31/h3-4,6-10,12,14,16H,5,11,13H2,1-2H3,(H,27,30)/b17-14+
InChIKeyOTCPCTVXXFPNLD-SAPNQHFASA-N
XLogP3.98
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.98
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-(4-chlorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
CID 5900035
(2E)-2-Cyano-N-methyl-3-{4-oxo-2-phenoxy-4H-pyrido[1,2-A]pyrimidin-3-YL}prop-2-enamide
CID 946547
methyl (2E)-3-[2-(4-chloro-3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 5965418
(2E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 1844219
(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-N-ethyl-3-[2-(4-fluorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2005076
(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-methylprop-2-enamide
CID 2015777
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide (CID 6174506) is (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide is CC(C)OCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O.
What is the InChIKey of (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The InChIKey is OTCPCTVXXFPNLD-SAPNQHFASA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-16(2)32-13-5-11-27-22(30)17(15-26)14-20-23(33-19-9-7-18(25)8-10-19)28-21-6-3-4-12-29(21)24(20)31/h3-4,6-10,12,14,16H,5,11,13H2,1-2H3,(H,27,30)/b17-14+.
What are the key properties of (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide?
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide has a molecular weight of 466.93 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide is sourced from PubChem (CID 6174506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).