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

C9H9ClN4O2S — CID 80611318

IUPAC3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1Cc1nnc(Cl)s1
InChIInChI=1S/C9H9ClN4O2S/c1-5-3-7(15)14(9(11-5)16-2)4-6-12-13-8(10)17-6/h3H,4H2,1-2H3
InChIKeyULVNGOFLPIDZNI-UHFFFAOYSA-N
MW272.72 g/mol
LogP1.11
Rot. Bonds3

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

3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 80611318) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID80611318
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1Cc1nnc(Cl)s1
InChIInChI=1S/C9H9ClN4O2S/c1-5-3-7(15)14(9(11-5)16-2)4-6-12-13-8(10)17-6/h3H,4H2,1-2H3
InChIKeyULVNGOFLPIDZNI-UHFFFAOYSA-N
XLogP1.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one (CID 80611318) is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1Cc1nnc(Cl)s1.
What is the InChIKey of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is ULVNGOFLPIDZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c1-5-3-7(15)14(9(11-5)16-2)4-6-12-13-8(10)17-6/h3H,4H2,1-2H3.
What are the key properties of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 272.72 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 80611318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).