5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one

C8H11IN2OS — CID 135500428

IUPAC5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc(C)c(I)c(=O)[nH]1
InChIInChI=1S/C8H11IN2OS/c1-3-4-13-8-10-5(2)6(9)7(12)11-8/h3-4H2,1-2H3,(H,10,11,12)
InChIKeyORNYQFFOYTVGQK-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.19
Rot. Bonds3

About 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one

5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135500428) has the molecular formula C8H11IN2OS and a molecular weight of 310.16 g/mol. Its IUPAC name is 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
PubChem CID135500428
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC Name5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc(C)c(I)c(=O)[nH]1
InChIInChI=1S/C8H11IN2OS/c1-3-4-13-8-10-5(2)6(9)7(12)11-8/h3-4H2,1-2H3,(H,10,11,12)
InChIKeyORNYQFFOYTVGQK-UHFFFAOYSA-N
XLogP2.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one (CID 135500428) is 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one is CCCSc1nc(C)c(I)c(=O)[nH]1.
What is the InChIKey of 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ORNYQFFOYTVGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2OS/c1-3-4-13-8-10-5(2)6(9)7(12)11-8/h3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 310.16 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135500428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).