ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate

C11H14BrN3O3 — CID 136989684

IUPACethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-2-18-11(17)7-4-3-5-15(7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyCIALEEIEWHMDOU-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.06
Rot. Bonds3

About ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate

ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 136989684) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID136989684
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Nameethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-2-18-11(17)7-4-3-5-15(7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyCIALEEIEWHMDOU-UHFFFAOYSA-N
XLogP1.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989704
5-bromo-4-(2-ethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970376
ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79718437
ethyl 1-(5-bromo-3-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103583949
5-bromo-4-[2-(ethylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136989741
ethyl 1-(3-amino-5-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 114051037
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 137007917
ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 79399934
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carboxylate
CID 115539399
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 136989684) is ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1nc[nH]c(=O)c1Br.
What is the InChIKey of ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is CIALEEIEWHMDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-2-18-11(17)7-4-3-5-15(7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16).
What are the key properties of ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 316.16 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 136989684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).