5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one

C14H19N3O — CID 125492162

IUPAC5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one
SMILESNc1ncc(C23CC4CC(CC(C4)C2)C3)c(=O)[nH]1
InChIInChI=1S/C14H19N3O/c15-13-16-7-11(12(18)17-13)14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H3,15,16,17,18)
InChIKeyXBFAEJNFDQECAU-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.82
Rot. Bonds1

About 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one

5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one (PubChem CID 125492162) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one
PubChem CID125492162
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one
SMILESNc1ncc(C23CC4CC(CC(C4)C2)C3)c(=O)[nH]1
InChIInChI=1S/C14H19N3O/c15-13-16-7-11(12(18)17-13)14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H3,15,16,17,18)
InChIKeyXBFAEJNFDQECAU-UHFFFAOYSA-N
XLogP1.82
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one?
The IUPAC name of 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one (CID 125492162) is 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one is Nc1ncc(C23CC4CC(CC(C4)C2)C3)c(=O)[nH]1.
What is the InChIKey of 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one?
The InChIKey is XBFAEJNFDQECAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-13-16-7-11(12(18)17-13)14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H3,15,16,17,18).
What are the key properties of 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one?
5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one has a molecular weight of 245.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 125492162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).