4-amino-1-octylpyrimidin-2-one

C12H21N3O — CID 10398688

IUPAC4-amino-1-octylpyrimidin-2-one
SMILESCCCCCCCCn1ccc(N)nc1=O
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-9-15-10-8-11(13)14-12(15)16/h8,10H,2-7,9H2,1H3,(H2,13,14,16)
InChIKeyAPTRUBZBNGVBGV-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.19
Rot. Bonds7

About 4-amino-1-octylpyrimidin-2-one

4-amino-1-octylpyrimidin-2-one (PubChem CID 10398688) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-amino-1-octylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-octylpyrimidin-2-one
PubChem CID10398688
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-amino-1-octylpyrimidin-2-one
SMILESCCCCCCCCn1ccc(N)nc1=O
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-9-15-10-8-11(13)14-12(15)16/h8,10H,2-7,9H2,1H3,(H2,13,14,16)
InChIKeyAPTRUBZBNGVBGV-UHFFFAOYSA-N
XLogP2.19
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-octylpyrimidin-2-one?
The IUPAC name of 4-amino-1-octylpyrimidin-2-one (CID 10398688) is 4-amino-1-octylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-octylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-octylpyrimidin-2-one is CCCCCCCCn1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-octylpyrimidin-2-one?
The InChIKey is APTRUBZBNGVBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-4-5-6-7-9-15-10-8-11(13)14-12(15)16/h8,10H,2-7,9H2,1H3,(H2,13,14,16).
What are the key properties of 4-amino-1-octylpyrimidin-2-one?
4-amino-1-octylpyrimidin-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-octylpyrimidin-2-one is sourced from PubChem (CID 10398688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).