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

C7H4BrClN4OS — CID 80610240

IUPAC5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1nnc(Cl)s1
InChIInChI=1S/C7H4BrClN4OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2
InChIKeyDDJRABVVSDQQDC-UHFFFAOYSA-N
MW307.56 g/mol
LogP1.56
Rot. Bonds2

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

5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one (PubChem CID 80610240) has the molecular formula C7H4BrClN4OS and a molecular weight of 307.56 g/mol. Its IUPAC name is 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
PubChem CID80610240
Molecular FormulaC7H4BrClN4OS
Molecular Weight307.56 g/mol
Exact Mass305.90
IUPAC Name5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1nnc(Cl)s1
InChIInChI=1S/C7H4BrClN4OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2
InChIKeyDDJRABVVSDQQDC-UHFFFAOYSA-N
XLogP1.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.56
LogP ≤ 51.56
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-bromopyrimidin-4-one
CID 80608563
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]-6-methylpyrimidin-4-one
CID 80610241
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-2-methylpyrimidin-4-one
CID 80610701
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]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one (CID 80610240) is 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one is O=c1c(Br)cncn1Cc1nnc(Cl)s1.
What is the InChIKey of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The InChIKey is DDJRABVVSDQQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClN4OS/c8-4-1-10-3-13(6(4)14)2-5-11-12-7(9)15-5/h1,3H,2H2.
What are the key properties of 5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
5-bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one has a molecular weight of 307.56 g/mol, XLogP of 1.56, 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]pyrimidin-4-one is sourced from PubChem (CID 80610240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).