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

C8H13N3O — CID 68741569

IUPAC5-(butylamino)-1H-pyrimidin-6-one
SMILESCCCCNc1cnc[nH]c1=O
InChIInChI=1S/C8H13N3O/c1-2-3-4-10-7-5-9-6-11-8(7)12/h5-6,10H,2-4H2,1H3,(H,9,11,12)
InChIKeyAIMNQCXVELDKBF-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.98
Rot. Bonds4

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

5-(butylamino)-1H-pyrimidin-6-one (PubChem CID 68741569) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-(butylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(butylamino)-1H-pyrimidin-6-one
PubChem CID68741569
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name5-(butylamino)-1H-pyrimidin-6-one
SMILESCCCCNc1cnc[nH]c1=O
InChIInChI=1S/C8H13N3O/c1-2-3-4-10-7-5-9-6-11-8(7)12/h5-6,10H,2-4H2,1H3,(H,9,11,12)
InChIKeyAIMNQCXVELDKBF-UHFFFAOYSA-N
XLogP0.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.98
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 5-(butylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-(butylamino)-1H-pyrimidin-6-one (CID 68741569) is 5-(butylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(butylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(butylamino)-1H-pyrimidin-6-one is CCCCNc1cnc[nH]c1=O.
What is the InChIKey of 5-(butylamino)-1H-pyrimidin-6-one?
The InChIKey is AIMNQCXVELDKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-3-4-10-7-5-9-6-11-8(7)12/h5-6,10H,2-4H2,1H3,(H,9,11,12).
What are the key properties of 5-(butylamino)-1H-pyrimidin-6-one?
5-(butylamino)-1H-pyrimidin-6-one has a molecular weight of 167.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 68741569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).