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

C8H8IN5OS — CID 80608295

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nnc(N)s1
InChIInChI=1S/C8H8IN5OS/c1-4-11-2-5(9)7(15)14(4)3-6-12-13-8(10)16-6/h2H,3H2,1H3,(H2,10,13)
InChIKeyXTPYSISOLXPGNN-UHFFFAOYSA-N
MW349.16 g/mol
LogP0.64
Rot. Bonds2

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 80608295) 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-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID80608295
Molecular FormulaC8H8IN5OS
Molecular Weight349.16 g/mol
Exact Mass348.95
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nnc(N)s1
InChIInChI=1S/C8H8IN5OS/c1-4-11-2-5(9)7(15)14(4)3-6-12-13-8(10)16-6/h2H,3H2,1H3,(H2,10,13)
InChIKeyXTPYSISOLXPGNN-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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Related Compounds

3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one
CID 80607743
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
CID 80607744
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
CID 80607827
5-Iodo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607834
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-bromopyrimidin-4-one
CID 80608563
5-Bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608827

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 80608295) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1nnc(N)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is XTPYSISOLXPGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN5OS/c1-4-11-2-5(9)7(15)14(4)3-6-12-13-8(10)16-6/h2H,3H2,1H3,(H2,10,13).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-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-2-methylpyrimidin-4-one is sourced from PubChem (CID 80608295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).