[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C23H20Cl2N4O5 — CID 24687871

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20Cl2N4O5/c1-28(18(30)13-34-19(31)10-8-14-7-9-16(24)17(25)11-14)20-21(26)29(23(33)27-22(20)32)12-15-5-3-2-4-6-15/h2-11H,12-13,26H2,1H3,(H,27,32,33)/b10-8+
InChIKeyHKCZDSHBGUXNBU-CSKARUKUSA-N
MW503.34 g/mol
LogP2.69
Rot. Bonds7

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 24687871) has the molecular formula C23H20Cl2N4O5 and a molecular weight of 503.34 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID24687871
Molecular FormulaC23H20Cl2N4O5
Molecular Weight503.34 g/mol
Exact Mass502.08
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20Cl2N4O5/c1-28(18(30)13-34-19(31)10-8-14-7-9-16(24)17(25)11-14)20-21(26)29(23(33)27-22(20)32)12-15-5-3-2-4-6-15/h2-11H,12-13,26H2,1H3,(H,27,32,33)/b10-8+
InChIKeyHKCZDSHBGUXNBU-CSKARUKUSA-N
XLogP2.69
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 24687871) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is CN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is HKCZDSHBGUXNBU-CSKARUKUSA-N. The full InChI is InChI=1S/C23H20Cl2N4O5/c1-28(18(30)13-34-19(31)10-8-14-7-9-16(24)17(25)11-14)20-21(26)29(23(33)27-22(20)32)12-15-5-3-2-4-6-15/h2-11H,12-13,26H2,1H3,(H,27,32,33)/b10-8+.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 503.34 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 24687871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).