4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

C13H18IN3O — CID 136955973

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1I)C1CC2CCC1C2
InChIInChI=1S/C13H18IN3O/c1-7(10-5-8-2-3-9(10)4-8)17-12-11(14)13(18)16-6-15-12/h6-10H,2-5H2,1H3,(H2,15,16,17,18)
InChIKeyDMQCUVRMMXNLOI-UHFFFAOYSA-N
MW359.21 g/mol
LogP2.61
Rot. Bonds3

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136955973) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136955973
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1I)C1CC2CCC1C2
InChIInChI=1S/C13H18IN3O/c1-7(10-5-8-2-3-9(10)4-8)17-12-11(14)13(18)16-6-15-12/h6-10H,2-5H2,1H3,(H2,15,16,17,18)
InChIKeyDMQCUVRMMXNLOI-UHFFFAOYSA-N
XLogP2.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136955973) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1I)C1CC2CCC1C2.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DMQCUVRMMXNLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O/c1-7(10-5-8-2-3-9(10)4-8)17-12-11(14)13(18)16-6-15-12/h6-10H,2-5H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 359.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136955973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).