5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one

C10H15IN4OS — CID 136876837

IUPAC5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCN2CCSCC2)c1I
InChIInChI=1S/C10H15IN4OS/c11-8-9(13-7-14-10(8)16)12-1-2-15-3-5-17-6-4-15/h7H,1-6H2,(H2,12,13,14,16)
InChIKeyILAGBYYJEYAJMV-UHFFFAOYSA-N
MW366.23 g/mol
LogP0.84
Rot. Bonds4

About 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one

5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one (PubChem CID 136876837) has the molecular formula C10H15IN4OS and a molecular weight of 366.23 g/mol. Its IUPAC name is 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
PubChem CID136876837
Molecular FormulaC10H15IN4OS
Molecular Weight366.23 g/mol
Exact Mass366.00
IUPAC Name5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCN2CCSCC2)c1I
InChIInChI=1S/C10H15IN4OS/c11-8-9(13-7-14-10(8)16)12-1-2-15-3-5-17-6-4-15/h7H,1-6H2,(H2,12,13,14,16)
InChIKeyILAGBYYJEYAJMV-UHFFFAOYSA-N
XLogP0.84
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
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-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one (CID 136876837) is 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCN2CCSCC2)c1I.
What is the InChIKey of 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one?
The InChIKey is ILAGBYYJEYAJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN4OS/c11-8-9(13-7-14-10(8)16)12-1-2-15-3-5-17-6-4-15/h7H,1-6H2,(H2,12,13,14,16).
What are the key properties of 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one has a molecular weight of 366.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136876837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).