[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C17H16BrN3O5 — CID 6278116

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H16BrN3O5/c1-20-15(19)14(16(24)21(2)17(20)25)12(22)9-26-13(23)7-6-10-4-3-5-11(18)8-10/h3-8H,9,19H2,1-2H3/b7-6+
InChIKeyORURDUCOYKAQQE-VOTSOKGWSA-N
MW422.24 g/mol
LogP0.87
Rot. Bonds5

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 6278116) has the molecular formula C17H16BrN3O5 and a molecular weight of 422.24 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID6278116
Molecular FormulaC17H16BrN3O5
Molecular Weight422.24 g/mol
Exact Mass421.03
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H16BrN3O5/c1-20-15(19)14(16(24)21(2)17(20)25)12(22)9-26-13(23)7-6-10-4-3-5-11(18)8-10/h3-8H,9,19H2,1-2H3/b7-6+
InChIKeyORURDUCOYKAQQE-VOTSOKGWSA-N
XLogP0.87
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 6278116) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is ORURDUCOYKAQQE-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16BrN3O5/c1-20-15(19)14(16(24)21(2)17(20)25)12(22)9-26-13(23)7-6-10-4-3-5-11(18)8-10/h3-8H,9,19H2,1-2H3/b7-6+.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 422.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 6278116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).