5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one

C9H14IN3OS — CID 136977272

IUPAC5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one
SMILESCSC(C)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3OS/c1-6(15-2)3-4-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyORQMJNAEUWKHPJ-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.93
Rot. Bonds5

About 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one

5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one (PubChem CID 136977272) has the molecular formula C9H14IN3OS and a molecular weight of 339.20 g/mol. Its IUPAC name is 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one
PubChem CID136977272
Molecular FormulaC9H14IN3OS
Molecular Weight339.20 g/mol
Exact Mass338.99
IUPAC Name5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one
SMILESCSC(C)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3OS/c1-6(15-2)3-4-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyORQMJNAEUWKHPJ-UHFFFAOYSA-N
XLogP1.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one (CID 136977272) is 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one is CSC(C)CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one?
The InChIKey is ORQMJNAEUWKHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3OS/c1-6(15-2)3-4-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one?
5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one has a molecular weight of 339.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).