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

C13H10BrN3O5 — CID 2100932

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1Br
InChIInChI=1S/C13H10BrN3O5/c14-8-3-1-2-4-9(8)16-10(18)6-22-12(20)7-5-15-13(21)17-11(7)19/h1-5H,6H2,(H,16,18)(H2,15,17,19,21)
InChIKeyCEHDVRLOYYUQEZ-UHFFFAOYSA-N
MW368.14 g/mol
LogP0.62
Rot. Bonds4

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

[2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 2100932) has the molecular formula C13H10BrN3O5 and a molecular weight of 368.14 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID2100932
Molecular FormulaC13H10BrN3O5
Molecular Weight368.14 g/mol
Exact Mass366.98
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1Br
InChIInChI=1S/C13H10BrN3O5/c14-8-3-1-2-4-9(8)16-10(18)6-22-12(20)7-5-15-13(21)17-11(7)19/h1-5H,6H2,(H,16,18)(H2,15,17,19,21)
InChIKeyCEHDVRLOYYUQEZ-UHFFFAOYSA-N
XLogP0.62
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.14
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447912
(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100676
[2-(2-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100887
Ethyl 2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 316453
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786038
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786483
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23793931
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23797549
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23850851
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23989275
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23994238
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 24051665

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 2100932) is [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is CEHDVRLOYYUQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O5/c14-8-3-1-2-4-9(8)16-10(18)6-22-12(20)7-5-15-13(21)17-11(7)19/h1-5H,6H2,(H,16,18)(H2,15,17,19,21).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 368.14 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2100932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).