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

C8H6BrClN4OS — CID 80610473

IUPAC5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1nnc(Cl)s1
InChIInChI=1S/C8H6BrClN4OS/c1-4-11-2-5(9)7(15)14(4)3-6-12-13-8(10)16-6/h2H,3H2,1H3
InChIKeyCMFNZSWCTSHSLD-UHFFFAOYSA-N
MW321.59 g/mol
LogP1.87
Rot. Bonds2

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

5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one (PubChem CID 80610473) 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]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one
PubChem CID80610473
Molecular FormulaC8H6BrClN4OS
Molecular Weight321.59 g/mol
Exact Mass319.91
IUPAC Name5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1nnc(Cl)s1
InChIInChI=1S/C8H6BrClN4OS/c1-4-11-2-5(9)7(15)14(4)3-6-12-13-8(10)16-6/h2H,3H2,1H3
InChIKeyCMFNZSWCTSHSLD-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one (CID 80610473) is 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1Cc1nnc(Cl)s1.
What is the InChIKey of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is CMFNZSWCTSHSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN4OS/c1-4-11-2-5(9)7(15)14(4)3-6-12-13-8(10)16-6/h2H,3H2,1H3.
What are the key properties of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one?
5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-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]-2-methylpyrimidin-4-one is sourced from PubChem (CID 80610473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).