4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one

C9H8IN3O2S — CID 106924217

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2I)oc1C
InChIInChI=1S/C9H8IN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14)
InChIKeyDYKFAVBLTSXKCC-UHFFFAOYSA-N
MW349.15 g/mol
LogP2.13
Rot. Bonds2

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 106924217) has the molecular formula C9H8IN3O2S and a molecular weight of 349.15 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one
PubChem CID106924217
Molecular FormulaC9H8IN3O2S
Molecular Weight349.15 g/mol
Exact Mass348.94
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2I)oc1C
InChIInChI=1S/C9H8IN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14)
InChIKeyDYKFAVBLTSXKCC-UHFFFAOYSA-N
XLogP2.13
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 52.13
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 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one (CID 106924217) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one is Cc1nc(Sc2nc[nH]c(=O)c2I)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DYKFAVBLTSXKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.15 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 106924217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).