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

C16H23N3O — CID 136955928

IUPAC4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1cc(=O)[nH]cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23N3O/c1-10(19-14-5-15(20)18-9-17-14)16-6-11-2-12(7-16)4-13(3-11)8-16/h5,9-13H,2-4,6-8H2,1H3,(H2,17,18,19,20)
InChIKeyRFURAJWAFKPZFC-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.79
Rot. Bonds3

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

4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136955928) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136955928
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1cc(=O)[nH]cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23N3O/c1-10(19-14-5-15(20)18-9-17-14)16-6-11-2-12(7-16)4-13(3-11)8-16/h5,9-13H,2-4,6-8H2,1H3,(H2,17,18,19,20)
InChIKeyRFURAJWAFKPZFC-UHFFFAOYSA-N
XLogP2.79
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one (CID 136955928) is 4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one is CC(Nc1cc(=O)[nH]cn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is RFURAJWAFKPZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-10(19-14-5-15(20)18-9-17-14)16-6-11-2-12(7-16)4-13(3-11)8-16/h5,9-13H,2-4,6-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one?
4-[1-(1-adamantyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 273.38 g/mol, XLogP of 2.79, 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 136955928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).