4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one

C17H25N3O — CID 136955926

IUPAC4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC(C)C23CC4CC(CC(C4)C2)C3)cc(=O)[nH]1
InChIInChI=1S/C17H25N3O/c1-10(18-15-6-16(21)20-11(2)19-15)17-7-12-3-13(8-17)5-14(4-12)9-17/h6,10,12-14H,3-5,7-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyMPIIFSVMYAGHTM-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.10
Rot. Bonds3

About 4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one

4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136955926) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136955926
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC(C)C23CC4CC(CC(C4)C2)C3)cc(=O)[nH]1
InChIInChI=1S/C17H25N3O/c1-10(18-15-6-16(21)20-11(2)19-15)17-7-12-3-13(8-17)5-14(4-12)9-17/h6,10,12-14H,3-5,7-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyMPIIFSVMYAGHTM-UHFFFAOYSA-N
XLogP3.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.10
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]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one (CID 136955926) is 4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NC(C)C23CC4CC(CC(C4)C2)C3)cc(=O)[nH]1.
What is the InChIKey of 4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MPIIFSVMYAGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-10(18-15-6-16(21)20-11(2)19-15)17-7-12-3-13(8-17)5-14(4-12)9-17/h6,10,12-14H,3-5,7-9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
4-[1-(1-adamantyl)ethylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 287.41 g/mol, XLogP of 3.10, 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]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136955926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).