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

C11H14BrN5OS — CID 80608657

IUPAC5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2cnc(C)c(Br)c2=O)s1
InChIInChI=1S/C11H14BrN5OS/c1-3-4-13-11-16-15-8(19-11)5-17-6-14-7(2)9(12)10(17)18/h6H,3-5H2,1-2H3,(H,13,16)
InChIKeyBTBRUJXNDOAVNK-UHFFFAOYSA-N
MW344.24 g/mol
LogP2.04
Rot. Bonds5

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

5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80608657) has the molecular formula C11H14BrN5OS and a molecular weight of 344.24 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80608657
Molecular FormulaC11H14BrN5OS
Molecular Weight344.24 g/mol
Exact Mass343.01
IUPAC Name5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2cnc(C)c(Br)c2=O)s1
InChIInChI=1S/C11H14BrN5OS/c1-3-4-13-11-16-15-8(19-11)5-17-6-14-7(2)9(12)10(17)18/h6H,3-5H2,1-2H3,(H,13,16)
InChIKeyBTBRUJXNDOAVNK-UHFFFAOYSA-N
XLogP2.04
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80608657) is 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CCCNc1nnc(Cn2cnc(C)c(Br)c2=O)s1.
What is the InChIKey of 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is BTBRUJXNDOAVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5OS/c1-3-4-13-11-16-15-8(19-11)5-17-6-14-7(2)9(12)10(17)18/h6H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 344.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80608657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).