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

C8H6ClIN4OS — CID 80610701

IUPAC3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nnc(Cl)s1
InChIInChI=1S/C8H6ClIN4OS/c1-4-11-2-5(10)7(15)14(4)3-6-12-13-8(9)16-6/h2H,3H2,1H3
InChIKeyXPLWQOODVWVJJR-UHFFFAOYSA-N
MW368.59 g/mol
LogP1.71
Rot. Bonds2

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

3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 80610701) has the molecular formula C8H6ClIN4OS and a molecular weight of 368.59 g/mol. Its IUPAC name is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID80610701
Molecular FormulaC8H6ClIN4OS
Molecular Weight368.59 g/mol
Exact Mass367.90
IUPAC Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nnc(Cl)s1
InChIInChI=1S/C8H6ClIN4OS/c1-4-11-2-5(10)7(15)14(4)3-6-12-13-8(9)16-6/h2H,3H2,1H3
InChIKeyXPLWQOODVWVJJR-UHFFFAOYSA-N
XLogP1.71
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 80608295
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
CID 80609554
5-Bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
CID 80610240
5-Bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one
CID 80610473
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
CID 80610474
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 80610700
5-Iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 164661581

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 80610701) is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1nnc(Cl)s1.
What is the InChIKey of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is XPLWQOODVWVJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClIN4OS/c1-4-11-2-5(10)7(15)14(4)3-6-12-13-8(9)16-6/h2H,3H2,1H3.
What are the key properties of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 368.59 g/mol, XLogP of 1.71, 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-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 80610701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).