5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one

C8H6BrClN4OS — CID 80610241

IUPAC5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nnc(Cl)s2)c(=O)c1Br
InChIInChI=1S/C8H6BrClN4OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3
InChIKeyCMDNSUOBUMNZHE-UHFFFAOYSA-N
MW321.59 g/mol
LogP1.87
Rot. Bonds2

About 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one

5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one (PubChem CID 80610241) has the molecular formula C8H6BrClN4OS and a molecular weight of 321.59 g/mol. Its IUPAC name is 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
PubChem CID80610241
Molecular FormulaC8H6BrClN4OS
Molecular Weight321.59 g/mol
Exact Mass319.91
IUPAC Name5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nnc(Cl)s2)c(=O)c1Br
InChIInChI=1S/C8H6BrClN4OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3
InChIKeyCMDNSUOBUMNZHE-UHFFFAOYSA-N
XLogP1.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.59
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 80608743
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
CID 80609358
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-iodo-6-methylpyrimidin-4-one
CID 80610700
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
CID 80611441
5-Bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 164653696

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one (CID 80610241) is 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one is Cc1ncn(Cc2nnc(Cl)s2)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is CMDNSUOBUMNZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN4OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3.
What are the key properties of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 321.59 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 80610241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).