6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one

C25H23Cl2N5O2 — CID 89143240

IUPAC6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one
SMILESC=CNCCn1c(=O)c(-c2ccc(OC)cc2)nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C25H23Cl2N5O2/c1-3-28-12-13-32-24-21(30-23(25(32)33)17-5-7-18(34-2)8-6-17)10-11-22(31-24)29-15-16-4-9-19(26)20(27)14-16/h3-11,14,28H,1,12-13,15H2,2H3,(H,29,31)
InChIKeyRVDRFUFACYVGEF-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.12
Rot. Bonds9

About 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one

6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one (PubChem CID 89143240) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one
PubChem CID89143240
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one
SMILESC=CNCCn1c(=O)c(-c2ccc(OC)cc2)nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C25H23Cl2N5O2/c1-3-28-12-13-32-24-21(30-23(25(32)33)17-5-7-18(34-2)8-6-17)10-11-22(31-24)29-15-16-4-9-19(26)20(27)14-16/h3-11,14,28H,1,12-13,15H2,2H3,(H,29,31)
InChIKeyRVDRFUFACYVGEF-UHFFFAOYSA-N
XLogP5.12
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one (CID 89143240) is 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one is C=CNCCn1c(=O)c(-c2ccc(OC)cc2)nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc21.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one?
The InChIKey is RVDRFUFACYVGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c1-3-28-12-13-32-24-21(30-23(25(32)33)17-5-7-18(34-2)8-6-17)10-11-22(31-24)29-15-16-4-9-19(26)20(27)14-16/h3-11,14,28H,1,12-13,15H2,2H3,(H,29,31).
What are the key properties of 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one?
6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one has a molecular weight of 496.40 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 89143240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).