5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine

C12H18IN3OS — CID 79968440

IUPAC5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(C2CSCCO2)nc(C(C)C)c1I
InChIInChI=1S/C12H18IN3OS/c1-7(2)10-9(13)12(14-3)16-11(15-10)8-6-18-5-4-17-8/h7-8H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyZPFOHXHLXHLTFI-UHFFFAOYSA-N
MW379.27 g/mol
LogP3.05
Rot. Bonds3

About 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine

5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 79968440) has the molecular formula C12H18IN3OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID79968440
Molecular FormulaC12H18IN3OS
Molecular Weight379.27 g/mol
Exact Mass379.02
IUPAC Name5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(C2CSCCO2)nc(C(C)C)c1I
InChIInChI=1S/C12H18IN3OS/c1-7(2)10-9(13)12(14-3)16-11(15-10)8-6-18-5-4-17-8/h7-8H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyZPFOHXHLXHLTFI-UHFFFAOYSA-N
XLogP3.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.05
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 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine (CID 79968440) is 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine is CNc1nc(C2CSCCO2)nc(C(C)C)c1I.
What is the InChIKey of 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is ZPFOHXHLXHLTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3OS/c1-7(2)10-9(13)12(14-3)16-11(15-10)8-6-18-5-4-17-8/h7-8H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine?
5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 379.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 79968440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).