6-(octylamino)-1H-pyrimidin-2-one

C12H21N3O — CID 15618923

IUPAC6-(octylamino)-1H-pyrimidin-2-one
SMILESCCCCCCCCNc1ccnc(=O)[nH]1
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-9-13-11-8-10-14-12(16)15-11/h8,10H,2-7,9H2,1H3,(H2,13,14,15,16)
InChIKeyRKMNJHULTSRWEH-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.54
Rot. Bonds8

About 6-(octylamino)-1H-pyrimidin-2-one

6-(octylamino)-1H-pyrimidin-2-one (PubChem CID 15618923) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 6-(octylamino)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(octylamino)-1H-pyrimidin-2-one
PubChem CID15618923
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name6-(octylamino)-1H-pyrimidin-2-one
SMILESCCCCCCCCNc1ccnc(=O)[nH]1
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-9-13-11-8-10-14-12(16)15-11/h8,10H,2-7,9H2,1H3,(H2,13,14,15,16)
InChIKeyRKMNJHULTSRWEH-UHFFFAOYSA-N
XLogP2.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(octylamino)-1H-pyrimidin-2-one?
The IUPAC name of 6-(octylamino)-1H-pyrimidin-2-one (CID 15618923) is 6-(octylamino)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(octylamino)-1H-pyrimidin-2-one?
The canonical SMILES for 6-(octylamino)-1H-pyrimidin-2-one is CCCCCCCCNc1ccnc(=O)[nH]1.
What is the InChIKey of 6-(octylamino)-1H-pyrimidin-2-one?
The InChIKey is RKMNJHULTSRWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-4-5-6-7-9-13-11-8-10-14-12(16)15-11/h8,10H,2-7,9H2,1H3,(H2,13,14,15,16).
What are the key properties of 6-(octylamino)-1H-pyrimidin-2-one?
6-(octylamino)-1H-pyrimidin-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octylamino)-1H-pyrimidin-2-one is sourced from PubChem (CID 15618923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).