methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate

C12H16IN3O3 — CID 137007564

IUPACmethyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H16IN3O3/c1-19-9(17)6-8-4-2-3-5-16(8)11-10(13)12(18)15-7-14-11/h7-8H,2-6H2,1H3,(H,14,15,18)
InChIKeySLELNSADHLFCSC-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.30
Rot. Bonds3

About methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate

methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate (PubChem CID 137007564) has the molecular formula C12H16IN3O3 and a molecular weight of 377.18 g/mol. Its IUPAC name is methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate
PubChem CID137007564
Molecular FormulaC12H16IN3O3
Molecular Weight377.18 g/mol
Exact Mass377.02
IUPAC Namemethyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H16IN3O3/c1-19-9(17)6-8-4-2-3-5-16(8)11-10(13)12(18)15-7-14-11/h7-8H,2-6H2,1H3,(H,14,15,18)
InChIKeySLELNSADHLFCSC-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 methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate (CID 137007564) is methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate?
The InChIKey is SLELNSADHLFCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O3/c1-19-9(17)6-8-4-2-3-5-16(8)11-10(13)12(18)15-7-14-11/h7-8H,2-6H2,1H3,(H,14,15,18).
What are the key properties of methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate?
methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate 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 methyl 2-[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]acetate is sourced from PubChem (CID 137007564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).