5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one

C8H8IN5OS — CID 80609088

IUPAC5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C8H8IN5OS/c1-10-8-13-12-6(16-8)3-14-4-11-2-5(9)7(14)15/h2,4H,3H2,1H3,(H,10,13)
InChIKeyACKZNPHOIABYPH-UHFFFAOYSA-N
MW349.16 g/mol
LogP0.79
Rot. Bonds3

About 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one

5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80609088) has the molecular formula C8H8IN5OS and a molecular weight of 349.16 g/mol. Its IUPAC name is 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80609088
Molecular FormulaC8H8IN5OS
Molecular Weight349.16 g/mol
Exact Mass348.95
IUPAC Name5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C8H8IN5OS/c1-10-8-13-12-6(16-8)3-14-4-11-2-5(9)7(14)15/h2,4H,3H2,1H3,(H,10,13)
InChIKeyACKZNPHOIABYPH-UHFFFAOYSA-N
XLogP0.79
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 50.79
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 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80609088) is 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CNc1nnc(Cn2cncc(I)c2=O)s1.
What is the InChIKey of 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is ACKZNPHOIABYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN5OS/c1-10-8-13-12-6(16-8)3-14-4-11-2-5(9)7(14)15/h2,4H,3H2,1H3,(H,10,13).
What are the key properties of 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 349.16 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80609088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).