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

C8H7ClN4OS — CID 80611441

IUPAC3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nnc(Cl)s2)cn1
InChIInChI=1S/C8H7ClN4OS/c1-5-2-7(14)13(4-10-5)3-6-11-12-8(9)15-6/h2,4H,3H2,1H3
InChIKeyPIXYPDUPYHBOEL-UHFFFAOYSA-N
MW242.69 g/mol
LogP1.10
Rot. Bonds2

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

3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one (PubChem CID 80611441) has the molecular formula C8H7ClN4OS and a molecular weight of 242.69 g/mol. Its IUPAC name is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
PubChem CID80611441
Molecular FormulaC8H7ClN4OS
Molecular Weight242.69 g/mol
Exact Mass242.00
IUPAC Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nnc(Cl)s2)cn1
InChIInChI=1S/C8H7ClN4OS/c1-5-2-7(14)13(4-10-5)3-6-11-12-8(9)15-6/h2,4H,3H2,1H3
InChIKeyPIXYPDUPYHBOEL-UHFFFAOYSA-N
XLogP1.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one (CID 80611441) is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2nnc(Cl)s2)cn1.
What is the InChIKey of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is PIXYPDUPYHBOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4OS/c1-5-2-7(14)13(4-10-5)3-6-11-12-8(9)15-6/h2,4H,3H2,1H3.
What are the key properties of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one?
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 242.69 g/mol, XLogP of 1.10, 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]-6-methylpyrimidin-4-one is sourced from PubChem (CID 80611441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).