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

C7H6IN5OS — CID 80607744

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESNc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C7H6IN5OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2,(H2,9,12)
InChIKeyRCWBJXDRARHZBS-UHFFFAOYSA-N
MW335.13 g/mol
LogP0.33
Rot. Bonds2

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 80607744) has the molecular formula C7H6IN5OS and a molecular weight of 335.13 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID80607744
Molecular FormulaC7H6IN5OS
Molecular Weight335.13 g/mol
Exact Mass334.93
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESNc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C7H6IN5OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2,(H2,9,12)
InChIKeyRCWBJXDRARHZBS-UHFFFAOYSA-N
XLogP0.33
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one
CID 80607743
3-[[5-(Methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607917
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
CID 80608017
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 80608027
5-Iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608115
5-Iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608205
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
CID 80608294
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 80608295
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one
CID 80608563
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-2-methylpyrimidin-4-one
CID 80609001
5-Iodo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80609088
5-Iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80609089

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one (CID 80607744) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one is Nc1nnc(Cn2cncc(I)c2=O)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is RCWBJXDRARHZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN5OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2,(H2,9,12).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 335.13 g/mol, XLogP of 0.33, 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-iodopyrimidin-4-one is sourced from PubChem (CID 80607744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).