ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate

C12H17N3O3 — CID 136989713

IUPACethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cc(=O)[nH]cn1
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)9-5-3-4-6-15(9)10-7-11(16)14-8-13-10/h7-9H,2-6H2,1H3,(H,13,14,16)
InChIKeyBTDQCHIAASNOBY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.69
Rot. Bonds3

About ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate

ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate (PubChem CID 136989713) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
PubChem CID136989713
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cc(=O)[nH]cn1
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)9-5-3-4-6-15(9)10-7-11(16)14-8-13-10/h7-9H,2-6H2,1H3,(H,13,14,16)
InChIKeyBTDQCHIAASNOBY-UHFFFAOYSA-N
XLogP0.69
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate
CID 136741430
1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136958329
methyl 2-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate
CID 136989671
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989701
methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989702
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989703
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989704
ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989714
ethyl 1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 137007604
methyl 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 137007702
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 137007703
methyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 137007704

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate (CID 136989713) is ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1cc(=O)[nH]cn1.
What is the InChIKey of ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The InChIKey is BTDQCHIAASNOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-12(17)9-5-3-4-6-15(9)10-7-11(16)14-8-13-10/h7-9H,2-6H2,1H3,(H,13,14,16).
What are the key properties of ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate is sourced from PubChem (CID 136989713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).