5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one

C12H21N3O2 — CID 103240411

IUPAC5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Oc1nc[nH]c(=O)c1N
InChIInChI=1S/C12H21N3O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7,13H2,1-2H3,(H,14,15,16)
InChIKeyLQXYKJHJZCPCGZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.09
Rot. Bonds7

About 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one

5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one (PubChem CID 103240411) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one
PubChem CID103240411
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Oc1nc[nH]c(=O)c1N
InChIInChI=1S/C12H21N3O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7,13H2,1-2H3,(H,14,15,16)
InChIKeyLQXYKJHJZCPCGZ-UHFFFAOYSA-N
XLogP2.09
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Amino-6-(propan-2-yloxy)pyrimidin-4-ol
CID 19152493
5-amino-4-cyclohexyloxy-1H-pyrimidin-6-one
CID 19152719
4-octan-2-yloxy-1H-pyrimidin-6-one
CID 103240416
5-amino-4-heptoxy-1H-pyrimidin-6-one
CID 103240420
5-amino-4-(2-ethylhexoxy)-1H-pyrimidin-6-one
CID 103240460
5-amino-4-hexoxy-1H-pyrimidin-6-one
CID 103240490
5-amino-4-(3-methylcyclohexyl)oxy-1H-pyrimidin-6-one
CID 103240511
5-amino-4-cyclopentyloxy-1H-pyrimidin-6-one
CID 103240522
5-amino-4-(4-methylcyclohexyl)oxy-1H-pyrimidin-6-one
CID 103240629
5-amino-4-(2-ethylcyclohexyl)oxy-1H-pyrimidin-6-one
CID 103240639
5-amino-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one
CID 103240651
5-amino-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one
CID 103240692

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one (CID 103240411) is 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one is CCCCCCC(C)Oc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one?
The InChIKey is LQXYKJHJZCPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7,13H2,1-2H3,(H,14,15,16).
What are the key properties of 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one?
5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103240411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).