4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

C16H22IN3O — CID 136955925

IUPAC4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22IN3O/c1-9(20-14-13(17)15(21)19-8-18-14)16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H2,18,19,20,21)
InChIKeySSQAVHGSVKTNDV-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.39
Rot. Bonds3

About 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136955925) has the molecular formula C16H22IN3O and a molecular weight of 399.28 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136955925
Molecular FormulaC16H22IN3O
Molecular Weight399.28 g/mol
Exact Mass399.08
IUPAC Name4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22IN3O/c1-9(20-14-13(17)15(21)19-8-18-14)16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H2,18,19,20,21)
InChIKeySSQAVHGSVKTNDV-UHFFFAOYSA-N
XLogP3.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.39
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-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136955925) is 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1I)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SSQAVHGSVKTNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O/c1-9(20-14-13(17)15(21)19-8-18-14)16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 399.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-adamantyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136955925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).