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

C16H22BrN3O — CID 136955927

IUPAC4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22BrN3O/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)
InChIKeyBQBQORYGCZRCHR-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.55
Rot. Bonds3

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

4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136955927) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136955927
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22BrN3O/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)
InChIKeyBQBQORYGCZRCHR-UHFFFAOYSA-N
XLogP3.55
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.55
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]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one (CID 136955927) is 4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is BQBQORYGCZRCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/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-bromo-1H-pyrimidin-6-one?
4-[1-(1-adamantyl)ethylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 352.28 g/mol, XLogP of 3.55, 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-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136955927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).