3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one

C8H8IN5OS — CID 80608027

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nnc(N)s2)c(=O)c1I
InChIInChI=1S/C8H8IN5OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3,(H2,10,13)
InChIKeyUJKIBSLMNUKVCI-UHFFFAOYSA-N
MW349.16 g/mol
LogP0.64
Rot. Bonds2

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one

3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 80608027) has the molecular formula C8H8IN5OS and a molecular weight of 349.16 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID80608027
Molecular FormulaC8H8IN5OS
Molecular Weight349.16 g/mol
Exact Mass348.95
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nnc(N)s2)c(=O)c1I
InChIInChI=1S/C8H8IN5OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3,(H2,10,13)
InChIKeyUJKIBSLMNUKVCI-UHFFFAOYSA-N
XLogP0.64
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 80608027) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(Cc2nnc(N)s2)c(=O)c1I.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is UJKIBSLMNUKVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN5OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3,(H2,10,13).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 349.16 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 80608027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).