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

C11H15IN4O3 — CID 136689229

IUPACethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H15IN4O3/c1-2-19-11(18)16-5-3-15(4-6-16)9-8(12)10(17)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,17)
InChIKeyMCDFPFBPHXGIPY-UHFFFAOYSA-N
MW378.17 g/mol
LogP0.65
Rot. Bonds2

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

ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 136689229) has the molecular formula C11H15IN4O3 and a molecular weight of 378.17 g/mol. Its IUPAC name is ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID136689229
Molecular FormulaC11H15IN4O3
Molecular Weight378.17 g/mol
Exact Mass378.02
IUPAC Nameethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H15IN4O3/c1-2-19-11(18)16-5-3-15(4-6-16)9-8(12)10(17)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,17)
InChIKeyMCDFPFBPHXGIPY-UHFFFAOYSA-N
XLogP0.65
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 50.65
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 4-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
CID 135575736
2-methylpropyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
CID 136539452
ethyl 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
CID 136898501
ethyl 4-(6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
CID 136898506
ethyl 4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
CID 136938551
ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 136956020
5-iodo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one
CID 136956198
5-iodo-4-(4-propylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957343
5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136957751
5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957920
5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one
CID 136977633

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate (CID 136689229) is ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is MCDFPFBPHXGIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O3/c1-2-19-11(18)16-5-3-15(4-6-16)9-8(12)10(17)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,17).
What are the key properties of ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate?
ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 378.17 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 136689229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).