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

C24H22Cl2N4O5 — CID 25162789

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H22Cl2N4O5/c1-2-29(19(31)14-35-20(32)11-9-15-8-10-17(25)18(26)12-15)21-22(27)30(24(34)28-23(21)33)13-16-6-4-3-5-7-16/h3-12H,2,13-14,27H2,1H3,(H,28,33,34)/b11-9+
InChIKeyFDKAWRMCPCJHBL-PKNBQFBNSA-N
MW517.37 g/mol
LogP3.08
Rot. Bonds8

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 25162789) has the molecular formula C24H22Cl2N4O5 and a molecular weight of 517.37 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID25162789
Molecular FormulaC24H22Cl2N4O5
Molecular Weight517.37 g/mol
Exact Mass516.10
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H22Cl2N4O5/c1-2-29(19(31)14-35-20(32)11-9-15-8-10-17(25)18(26)12-15)21-22(27)30(24(34)28-23(21)33)13-16-6-4-3-5-7-16/h3-12H,2,13-14,27H2,1H3,(H,28,33,34)/b11-9+
InChIKeyFDKAWRMCPCJHBL-PKNBQFBNSA-N
XLogP3.08
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 53.08
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)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 25162789) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-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)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is CCN(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)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is FDKAWRMCPCJHBL-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H22Cl2N4O5/c1-2-29(19(31)14-35-20(32)11-9-15-8-10-17(25)18(26)12-15)21-22(27)30(24(34)28-23(21)33)13-16-6-4-3-5-7-16/h3-12H,2,13-14,27H2,1H3,(H,28,33,34)/b11-9+.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 517.37 g/mol, XLogP of 3.08, 8 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)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 25162789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).