ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate

C12H16IN3O3 — CID 137007740

IUPACethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H16IN3O3/c1-2-19-12(18)8-5-3-4-6-16(8)10-9(13)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H,14,15,17)
InChIKeyVBTAEHFQYAHXFO-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.30
Rot. Bonds3

About ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate

ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate (PubChem CID 137007740) has the molecular formula C12H16IN3O3 and a molecular weight of 377.18 g/mol. Its IUPAC name is ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
PubChem CID137007740
Molecular FormulaC12H16IN3O3
Molecular Weight377.18 g/mol
Exact Mass377.02
IUPAC Nameethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H16IN3O3/c1-2-19-12(18)8-5-3-4-6-16(8)10-9(13)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H,14,15,17)
InChIKeyVBTAEHFQYAHXFO-UHFFFAOYSA-N
XLogP1.30
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate (CID 137007740) is ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The InChIKey is VBTAEHFQYAHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O3/c1-2-19-12(18)8-5-3-4-6-16(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-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate has a molecular weight of 377.18 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate is sourced from PubChem (CID 137007740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).