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

C8H12IN3OS — CID 136975807

IUPAC5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCSCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3OS/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyVXPQYDXTWNZUDR-UHFFFAOYSA-N
MW325.18 g/mol
LogP1.54
Rot. Bonds5

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

5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136975807) has the molecular formula C8H12IN3OS and a molecular weight of 325.18 g/mol. Its IUPAC name is 5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
PubChem CID136975807
Molecular FormulaC8H12IN3OS
Molecular Weight325.18 g/mol
Exact Mass324.97
IUPAC Name5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCSCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3OS/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyVXPQYDXTWNZUDR-UHFFFAOYSA-N
XLogP1.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one (CID 136975807) is 5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one is CSCCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is VXPQYDXTWNZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3OS/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 325.18 g/mol, XLogP of 1.54, 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-methylsulfanylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).