5-bromo-4-(butylamino)-1H-pyrimidin-6-one

C8H12BrN3O — CID 136955949

IUPAC5-bromo-4-(butylamino)-1H-pyrimidin-6-one
SMILESCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyXTYXHVRIALJOTH-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.74
Rot. Bonds4

About 5-bromo-4-(butylamino)-1H-pyrimidin-6-one

5-bromo-4-(butylamino)-1H-pyrimidin-6-one (PubChem CID 136955949) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-bromo-4-(butylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(butylamino)-1H-pyrimidin-6-one
PubChem CID136955949
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name5-bromo-4-(butylamino)-1H-pyrimidin-6-one
SMILESCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyXTYXHVRIALJOTH-UHFFFAOYSA-N
XLogP1.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.74
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-bromo-4-(butylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(butylamino)-1H-pyrimidin-6-one (CID 136955949) is 5-bromo-4-(butylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(butylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(butylamino)-1H-pyrimidin-6-one is CCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(butylamino)-1H-pyrimidin-6-one?
The InChIKey is XTYXHVRIALJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(butylamino)-1H-pyrimidin-6-one?
5-bromo-4-(butylamino)-1H-pyrimidin-6-one has a molecular weight of 246.11 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(butylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).