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

C11H14BrN3O3 — CID 137007531

IUPACmethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H14BrN3O3/c1-18-11(17)7-2-4-15(5-3-7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyZPNZPJTZQBNKLU-UHFFFAOYSA-N
MW316.16 g/mol
LogP0.92
Rot. Bonds2

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

methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 137007531) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID137007531
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Namemethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H14BrN3O3/c1-18-11(17)7-2-4-15(5-3-7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyZPNZPJTZQBNKLU-UHFFFAOYSA-N
XLogP0.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135575725
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136954296
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 136957331
5-bromo-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957356
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 136957496
5-bromo-4-[4-(methoxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957875
4-(4-acetylpiperidin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136973299
Ethyl 1-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-4-carboxylate
CID 136989655
ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136989656
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136989660
ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136993914
Methyl 1-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-4-carboxylate
CID 137007526

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (CID 137007531) is methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is ZPNZPJTZQBNKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-18-11(17)7-2-4-15(5-3-7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16).
What are the key properties of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 316.16 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 137007531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).