methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate

C11H14IN3O3 — CID 137007710

IUPACmethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C11H14IN3O3/c1-18-11(17)7-3-2-4-15(5-7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyBVOUIVXVLZIKHC-UHFFFAOYSA-N
MW363.16 g/mol
LogP0.76
Rot. Bonds2

About methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate

methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 137007710) has the molecular formula C11H14IN3O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID137007710
Molecular FormulaC11H14IN3O3
Molecular Weight363.16 g/mol
Exact Mass363.01
IUPAC Namemethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C11H14IN3O3/c1-18-11(17)7-3-2-4-15(5-7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyBVOUIVXVLZIKHC-UHFFFAOYSA-N
XLogP0.76
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate (CID 137007710) is methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is BVOUIVXVLZIKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O3/c1-18-11(17)7-3-2-4-15(5-7)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-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 363.16 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 137007710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).