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

C9H11N5OS — CID 80608546

IUPAC6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2cnc(C)cc2=O)s1
InChIInChI=1S/C9H11N5OS/c1-6-3-8(15)14(5-11-6)4-7-12-13-9(10-2)16-7/h3,5H,4H2,1-2H3,(H,10,13)
InChIKeyJRUDVMWNTMLXNO-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.49
Rot. Bonds3

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

6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80608546) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80608546
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2cnc(C)cc2=O)s1
InChIInChI=1S/C9H11N5OS/c1-6-3-8(15)14(5-11-6)4-7-12-13-9(10-2)16-7/h3,5H,4H2,1-2H3,(H,10,13)
InChIKeyJRUDVMWNTMLXNO-UHFFFAOYSA-N
XLogP0.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80608546) is 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CNc1nnc(Cn2cnc(C)cc2=O)s1.
What is the InChIKey of 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is JRUDVMWNTMLXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-6-3-8(15)14(5-11-6)4-7-12-13-9(10-2)16-7/h3,5H,4H2,1-2H3,(H,10,13).
What are the key properties of 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 237.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80608546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).