5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one

C9H12IN3OS — CID 136971614

IUPAC5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCC1CN(c2nc[nH]c(=O)c2I)CCS1
InChIInChI=1S/C9H12IN3OS/c1-6-4-13(2-3-15-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyMGAXNRFKPQFIQV-UHFFFAOYSA-N
MW337.19 g/mol
LogP1.32
Rot. Bonds1

About 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one

5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136971614) has the molecular formula C9H12IN3OS and a molecular weight of 337.19 g/mol. Its IUPAC name is 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
PubChem CID136971614
Molecular FormulaC9H12IN3OS
Molecular Weight337.19 g/mol
Exact Mass336.97
IUPAC Name5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCC1CN(c2nc[nH]c(=O)c2I)CCS1
InChIInChI=1S/C9H12IN3OS/c1-6-4-13(2-3-15-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyMGAXNRFKPQFIQV-UHFFFAOYSA-N
XLogP1.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one (CID 136971614) is 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one is CC1CN(c2nc[nH]c(=O)c2I)CCS1.
What is the InChIKey of 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is MGAXNRFKPQFIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3OS/c1-6-4-13(2-3-15-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 337.19 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).