5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine

C11H14IN3O — CID 66301474

IUPAC5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
SMILESCNc1nc(C2CC3CCC2O3)ncc1I
InChIInChI=1S/C11H14IN3O/c1-13-11-8(12)5-14-10(15-11)7-4-6-2-3-9(7)16-6/h5-7,9H,2-4H2,1H3,(H,13,14,15)
InChIKeyPJAGKBHCIHZYAS-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.16
Rot. Bonds2

About 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine

5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine (PubChem CID 66301474) has the molecular formula C11H14IN3O and a molecular weight of 331.16 g/mol. Its IUPAC name is 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
PubChem CID66301474
Molecular FormulaC11H14IN3O
Molecular Weight331.16 g/mol
Exact Mass331.02
IUPAC Name5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
SMILESCNc1nc(C2CC3CCC2O3)ncc1I
InChIInChI=1S/C11H14IN3O/c1-13-11-8(12)5-14-10(15-11)7-4-6-2-3-9(7)16-6/h5-7,9H,2-4H2,1H3,(H,13,14,15)
InChIKeyPJAGKBHCIHZYAS-UHFFFAOYSA-N
XLogP2.16
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.16
H-Bond Donors ≤ 51
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-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine (CID 66301474) is 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine is CNc1nc(C2CC3CCC2O3)ncc1I.
What is the InChIKey of 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The InChIKey is PJAGKBHCIHZYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O/c1-13-11-8(12)5-14-10(15-11)7-4-6-2-3-9(7)16-6/h5-7,9H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine has a molecular weight of 331.16 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 66301474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).