5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one

C11H14IN3O2 — CID 136951419

IUPAC5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CC3CCC2O3)c1I
InChIInChI=1S/C11H14IN3O2/c12-9-10(14-5-15-11(9)16)13-4-6-3-7-1-2-8(6)17-7/h5-8H,1-4H2,(H2,13,14,15,16)
InChIKeyOPHLOYRGZFPIBP-UHFFFAOYSA-N
MW347.16 g/mol
LogP1.35
Rot. Bonds3

About 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one

5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136951419) has the molecular formula C11H14IN3O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136951419
Molecular FormulaC11H14IN3O2
Molecular Weight347.16 g/mol
Exact Mass347.01
IUPAC Name5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CC3CCC2O3)c1I
InChIInChI=1S/C11H14IN3O2/c12-9-10(14-5-15-11(9)16)13-4-6-3-7-1-2-8(6)17-7/h5-8H,1-4H2,(H2,13,14,15,16)
InChIKeyOPHLOYRGZFPIBP-UHFFFAOYSA-N
XLogP1.35
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one (CID 136951419) is 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CC3CCC2O3)c1I.
What is the InChIKey of 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is OPHLOYRGZFPIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O2/c12-9-10(14-5-15-11(9)16)13-4-6-3-7-1-2-8(6)17-7/h5-8H,1-4H2,(H2,13,14,15,16).
What are the key properties of 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 347.16 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136951419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).