4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one

C₁₁H₁₈IN₃OS — CID 136762588

About 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136762588) has the molecular formula C₁₁H₁₈IN₃OS and a molecular weight of 367.26 g/mol. Its IUPAC name is 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
• PubChem CID: 136762588
• Molecular Formula: C₁₁H₁₈IN₃OS
• Molecular Weight: 367.26 g/mol
• Exact Mass: 367.02
• IUPAC Name: 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
• SMILES: CCC(CC)(CNc1nc[nH]c(=O)c1I)SC
• InChI: InChI=1S/C11H18IN3OS/c1-4-11(5-2,17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
• InChIKey: ABQKZMKQEPSSRY-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.26
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136762588) is 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is CCC(CC)(CNc1nc[nH]c(=O)c1I)SC.

What is the InChIKey of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?

The InChIKey is ABQKZMKQEPSSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3OS/c1-4-11(5-2,17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16).

What are the key properties of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?

4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 367.26 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136762588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136762588 — identifiers, structure, computed properties (public domain)

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