[2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

C13H11BrN4O5 — CID 2554041

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNc1c(C(=O)OCC(=O)Nc2ccccc2Br)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H11BrN4O5/c14-6-3-1-2-4-7(6)16-8(19)5-23-12(21)10-9(15)11(20)18-13(22)17-10/h1-4H,5,15H2,(H,16,19)(H2,17,18,20,22)
InChIKeyZBOWCYMRXOWVRT-UHFFFAOYSA-N
MW383.16 g/mol
LogP0.20
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 2554041) has the molecular formula C13H11BrN4O5 and a molecular weight of 383.16 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID2554041
Molecular FormulaC13H11BrN4O5
Molecular Weight383.16 g/mol
Exact Mass381.99
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNc1c(C(=O)OCC(=O)Nc2ccccc2Br)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H11BrN4O5/c14-6-3-1-2-4-7(6)16-8(19)5-23-12(21)10-9(15)11(20)18-13(22)17-10/h1-4H,5,15H2,(H,16,19)(H2,17,18,20,22)
InChIKeyZBOWCYMRXOWVRT-UHFFFAOYSA-N
XLogP0.20
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 2554041) is [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is Nc1c(C(=O)OCC(=O)Nc2ccccc2Br)[nH]c(=O)[nH]c1=O.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is ZBOWCYMRXOWVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O5/c14-6-3-1-2-4-7(6)16-8(19)5-23-12(21)10-9(15)11(20)18-13(22)17-10/h1-4H,5,15H2,(H,16,19)(H2,17,18,20,22).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 383.16 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 2554041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).