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

C₁₀H₁₆BrN₃OS — CID 136896826

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

5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one (PubChem CID 136896826) has the molecular formula C₁₀H₁₆BrN₃OS and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
• PubChem CID: 136896826
• Molecular Formula: C₁₀H₁₆BrN₃OS
• Molecular Weight: 306.23 g/mol
• Exact Mass: 305.02
• IUPAC Name: 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
• SMILES: CSCCCCCNc1nc[nH]c(=O)c1Br
• InChI: InChI=1S/C10H16BrN3OS/c1-16-6-4-2-3-5-12-9-8(11)10(15)14-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15)
• InChIKey: WXHTYSYDDLFCHM-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.23
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?

The IUPAC name of 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one (CID 136896826) is 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one.

What is the SMILES notation for 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?

The canonical SMILES for 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one is CSCCCCCNc1nc[nH]c(=O)c1Br.

What is the InChIKey of 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?

The InChIKey is WXHTYSYDDLFCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-16-6-4-2-3-5-12-9-8(11)10(15)14-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15).

What are the key properties of 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?

5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one has a molecular weight of 306.23 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136896826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136896826 — identifiers, structure, computed properties (public domain)

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