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

C8H9N5OS — CID 80607917

IUPAC3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2cnccc2=O)s1
InChIInChI=1S/C8H9N5OS/c1-9-8-12-11-6(15-8)4-13-5-10-3-2-7(13)14/h2-3,5H,4H2,1H3,(H,9,12)
InChIKeyVINSNUZLBVJMOH-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.18
Rot. Bonds3

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

3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80607917) has the molecular formula C8H9N5OS and a molecular weight of 223.26 g/mol. Its IUPAC name is 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80607917
Molecular FormulaC8H9N5OS
Molecular Weight223.26 g/mol
Exact Mass223.05
IUPAC Name3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2cnccc2=O)s1
InChIInChI=1S/C8H9N5OS/c1-9-8-12-11-6(15-8)4-13-5-10-3-2-7(13)14/h2-3,5H,4H2,1H3,(H,9,12)
InChIKeyVINSNUZLBVJMOH-UHFFFAOYSA-N
XLogP0.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 37684986
3-[[5-(Methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione
CID 80607736
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one
CID 80607743
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
CID 80607744
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one
CID 80607826
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione
CID 80607828
5-Iodo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607834
1-[[5-(Methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
CID 80607892
1-[[5-(Propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
CID 80607893
3-[[5-(Propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607918
1-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
CID 80607991
1-[[5-(Methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione
CID 80608001

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80607917) is 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CNc1nnc(Cn2cnccc2=O)s1.
What is the InChIKey of 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is VINSNUZLBVJMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5OS/c1-9-8-12-11-6(15-8)4-13-5-10-3-2-7(13)14/h2-3,5H,4H2,1H3,(H,9,12).
What are the key properties of 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 223.26 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80607917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).