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

C12H21N3O — CID 69101965

IUPAC5-(octylamino)-1H-pyrimidin-6-one
SMILESCCCCCCCCNc1cnc[nH]c1=O
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-8-14-11-9-13-10-15-12(11)16/h9-10,14H,2-8H2,1H3,(H,13,15,16)
InChIKeyNRXYYZBKUOVUJG-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.54
Rot. Bonds8

About 5-(octylamino)-1H-pyrimidin-6-one

5-(octylamino)-1H-pyrimidin-6-one (PubChem CID 69101965) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-(octylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(octylamino)-1H-pyrimidin-6-one
PubChem CID69101965
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name5-(octylamino)-1H-pyrimidin-6-one
SMILESCCCCCCCCNc1cnc[nH]c1=O
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-8-14-11-9-13-10-15-12(11)16/h9-10,14H,2-8H2,1H3,(H,13,15,16)
InChIKeyNRXYYZBKUOVUJG-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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Related Compounds

5-amino-2-(octylamino)-1H-pyrimidin-6-one
CID 20276646
5-amino-2-octyl-1H-pyrimidin-6-one
CID 20276734
5-(butylamino)-1H-pyrimidin-6-one
CID 68741569
4-(methylamino)-5-(octylamino)-1H-pyrimidin-6-one
CID 136348154
4-amino-5-(pentylamino)-1H-pyrimidin-6-one
CID 136423385
4,5-bis(pentylamino)-1H-pyrimidin-6-one
CID 136423435
N-octyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide
CID 136509089
N-heptyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide
CID 136626163
(4Z)-4-[[methyl(pentyl)amino]methylidene]-1H-imidazol-5-one
CID 142657442
5-[3-(methylamino)piperidin-1-yl]-1H-pyrimidin-6-one;hydrobromide
CID 162725265
5-[3-(methylamino)piperidin-1-yl]-1H-pyrimidin-6-one
CID 162725266
5-piperidin-1-yl-1H-pyrimidin-6-one
CID 175499718

Frequently Asked Questions

What is the IUPAC name of 5-(octylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-(octylamino)-1H-pyrimidin-6-one (CID 69101965) is 5-(octylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(octylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(octylamino)-1H-pyrimidin-6-one is CCCCCCCCNc1cnc[nH]c1=O.
What is the InChIKey of 5-(octylamino)-1H-pyrimidin-6-one?
The InChIKey is NRXYYZBKUOVUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-4-5-6-7-8-14-11-9-13-10-15-12(11)16/h9-10,14H,2-8H2,1H3,(H,13,15,16).
What are the key properties of 5-(octylamino)-1H-pyrimidin-6-one?
5-(octylamino)-1H-pyrimidin-6-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 5-(octylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 69101965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).