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

C11H15BrN4O3 — CID 136938551

IUPACethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H15BrN4O3/c1-2-19-11(18)16-5-3-15(4-6-16)9-8(12)10(17)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,17)
InChIKeyJONDKXZOTMMZQZ-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.81
Rot. Bonds2

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

ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 136938551) has the molecular formula C11H15BrN4O3 and a molecular weight of 331.17 g/mol. Its IUPAC name is ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID136938551
Molecular FormulaC11H15BrN4O3
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Nameethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H15BrN4O3/c1-2-19-11(18)16-5-3-15(4-6-16)9-8(12)10(17)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,17)
InChIKeyJONDKXZOTMMZQZ-UHFFFAOYSA-N
XLogP0.81
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate (CID 136938551) is ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is JONDKXZOTMMZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3/c1-2-19-11(18)16-5-3-15(4-6-16)9-8(12)10(17)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,17).
What are the key properties of ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 331.17 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 136938551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).