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

C7H4ClIN4OS — CID 80610474

IUPAC3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1nnc(Cl)s1
InChIInChI=1S/C7H4ClIN4OS/c8-7-12-11-5(15-7)2-13-3-10-1-4(9)6(13)14/h1,3H,2H2
InChIKeyJIFYVPOFAMDDIY-UHFFFAOYSA-N
MW354.56 g/mol
LogP1.40
Rot. Bonds2

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

3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 80610474) has the molecular formula C7H4ClIN4OS and a molecular weight of 354.56 g/mol. Its IUPAC name is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID80610474
Molecular FormulaC7H4ClIN4OS
Molecular Weight354.56 g/mol
Exact Mass353.88
IUPAC Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1nnc(Cl)s1
InChIInChI=1S/C7H4ClIN4OS/c8-7-12-11-5(15-7)2-13-3-10-1-4(9)6(13)14/h1,3H,2H2
InChIKeyJIFYVPOFAMDDIY-UHFFFAOYSA-N
XLogP1.40
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one (CID 80610474) is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1Cc1nnc(Cl)s1.
What is the InChIKey of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is JIFYVPOFAMDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClIN4OS/c8-7-12-11-5(15-7)2-13-3-10-1-4(9)6(13)14/h1,3H,2H2.
What are the key properties of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 354.56 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 80610474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).