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

C12H16ClN3O3 — CID 137007507

IUPACethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H16ClN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)10-9(13)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H,14,15,17)
InChIKeyFWJQCCVUXIOIQT-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.20
Rot. Bonds3

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

ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 137007507) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID137007507
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Nameethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H16ClN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)10-9(13)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H,14,15,17)
InChIKeyFWJQCCVUXIOIQT-UHFFFAOYSA-N
XLogP1.20
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylate
CID 135122683
ethyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135568297
5-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749178
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136954296
4-(4-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973298
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
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-4-carboxylate
CID 137007526
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 137008223

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (CID 137007507) is ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is FWJQCCVUXIOIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)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-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 285.73 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 137007507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).