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

C11H14IN3O3 — CID 136954296

IUPACmethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H14IN3O3/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)
InChIKeyNWCOMMFHLVHEAB-UHFFFAOYSA-N
MW363.16 g/mol
LogP0.76
Rot. Bonds2

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

methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 136954296) 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-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID136954296
Molecular FormulaC11H14IN3O3
Molecular Weight363.16 g/mol
Exact Mass363.01
IUPAC Namemethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H14IN3O3/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)
InChIKeyNWCOMMFHLVHEAB-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'}

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Related Compounds

ethyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135568297
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135575725
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 136954314
4-(4-acetylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136973300
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
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 136989695
ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136993914
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 136993925
5-iodo-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136993934
5-iodo-4-[4-(methoxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136994016

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (CID 136954296) is methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is NWCOMMFHLVHEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O3/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-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-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-4-carboxylate is sourced from PubChem (CID 136954296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).