2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine

C11H16IN3O2S — CID 113289855

IUPAC2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(C2CCS(=O)(=O)C2)nc(N)c1I
InChIInChI=1S/C11H16IN3O2S/c1-2-3-8-9(12)10(13)15-11(14-8)7-4-5-18(16,17)6-7/h7H,2-6H2,1H3,(H2,13,14,15)
InChIKeyUKPUSMWXTGKGJZ-UHFFFAOYSA-N
MW381.24 g/mol
LogP1.52
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine

2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine (PubChem CID 113289855) has the molecular formula C11H16IN3O2S and a molecular weight of 381.24 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine
PubChem CID113289855
Molecular FormulaC11H16IN3O2S
Molecular Weight381.24 g/mol
Exact Mass381.00
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(C2CCS(=O)(=O)C2)nc(N)c1I
InChIInChI=1S/C11H16IN3O2S/c1-2-3-8-9(12)10(13)15-11(14-8)7-4-5-18(16,17)6-7/h7H,2-6H2,1H3,(H2,13,14,15)
InChIKeyUKPUSMWXTGKGJZ-UHFFFAOYSA-N
XLogP1.52
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine (CID 113289855) is 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine is CCCc1nc(C2CCS(=O)(=O)C2)nc(N)c1I.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine?
The InChIKey is UKPUSMWXTGKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2S/c1-2-3-8-9(12)10(13)15-11(14-8)7-4-5-18(16,17)6-7/h7H,2-6H2,1H3,(H2,13,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine?
2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine has a molecular weight of 381.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine is sourced from PubChem (CID 113289855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).