ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate

C12H16BrN3O3 — CID 136989658

IUPACethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C12H16BrN3O3/c1-2-19-12(18)8-4-3-5-16(6-8)10-9(13)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H,14,15,17)
InChIKeyLVBDXGBEWCYOOP-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.31
Rot. Bonds3

About ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate

ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 136989658) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID136989658
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Nameethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C12H16BrN3O3/c1-2-19-12(18)8-4-3-5-16(6-8)10-9(13)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H,14,15,17)
InChIKeyLVBDXGBEWCYOOP-UHFFFAOYSA-N
XLogP1.31
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 120067308
ethyl (3R)-1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 120067309
ethyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
CID 135568298
5-bromo-4-[3-(methoxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136821994
5-bromo-4-[methyl(oxan-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136957869
ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136989656
ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
CID 136989657
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
CID 136989705
Ethyl 1-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-3-carboxylate
CID 137007510
ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
CID 137007514
Methyl 1-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-3-carboxylate
CID 137007709
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
CID 137007710

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate (CID 136989658) is ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is LVBDXGBEWCYOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-2-19-12(18)8-4-3-5-16(6-8)10-9(13)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H,14,15,17).
What are the key properties of ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 1.31, 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)piperidine-3-carboxylate is sourced from PubChem (CID 136989658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).