[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

C23H21Br2N3O6 — CID 2357080

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(Br)c1
InChIInChI=1S/C23H21Br2N3O6/c1-12-8-15(24)19(16(25)9-12)33-10-13-4-6-14(7-5-13)22(31)34-11-17(29)18-20(26)27(2)23(32)28(3)21(18)30/h4-9H,10-11,26H2,1-3H3
InChIKeyLKDPLEUTQVTSER-UHFFFAOYSA-N
MW595.24 g/mol
LogP3.12
Rot. Bonds7

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (PubChem CID 2357080) has the molecular formula C23H21Br2N3O6 and a molecular weight of 595.24 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
PubChem CID2357080
Molecular FormulaC23H21Br2N3O6
Molecular Weight595.24 g/mol
Exact Mass592.98
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(Br)c1
InChIInChI=1S/C23H21Br2N3O6/c1-12-8-15(24)19(16(25)9-12)33-10-13-4-6-14(7-5-13)22(31)34-11-17(29)18-20(26)27(2)23(32)28(3)21(18)30/h4-9H,10-11,26H2,1-3H3
InChIKeyLKDPLEUTQVTSER-UHFFFAOYSA-N
XLogP3.12
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2388389
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7587912
6-amino-5-[2-(3,5-dimethylphenoxy)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42887461
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16514869
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3947379
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2508533
(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 5007598
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-iodobenzoate
CID 2476680
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 2473333
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 3325354

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (CID 2357080) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is Cc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(Br)c1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The InChIKey is LKDPLEUTQVTSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2N3O6/c1-12-8-15(24)19(16(25)9-12)33-10-13-4-6-14(7-5-13)22(31)34-11-17(29)18-20(26)27(2)23(32)28(3)21(18)30/h4-9H,10-11,26H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate has a molecular weight of 595.24 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 2357080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).