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

C9H10BrN5OS — CID 80608827

IUPAC5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2c(C)ncc(Br)c2=O)s1
InChIInChI=1S/C9H10BrN5OS/c1-5-12-3-6(10)8(16)15(5)4-7-13-14-9(11-2)17-7/h3H,4H2,1-2H3,(H,11,14)
InChIKeyCEPNMBDSMJCIFC-UHFFFAOYSA-N
MW316.18 g/mol
LogP1.26
Rot. Bonds3

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

5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80608827) has the molecular formula C9H10BrN5OS and a molecular weight of 316.18 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80608827
Molecular FormulaC9H10BrN5OS
Molecular Weight316.18 g/mol
Exact Mass314.98
IUPAC Name5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2c(C)ncc(Br)c2=O)s1
InChIInChI=1S/C9H10BrN5OS/c1-5-12-3-6(10)8(16)15(5)4-7-13-14-9(11-2)17-7/h3H,4H2,1-2H3,(H,11,14)
InChIKeyCEPNMBDSMJCIFC-UHFFFAOYSA-N
XLogP1.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80608827) is 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CNc1nnc(Cn2c(C)ncc(Br)c2=O)s1.
What is the InChIKey of 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is CEPNMBDSMJCIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5OS/c1-5-12-3-6(10)8(16)15(5)4-7-13-14-9(11-2)17-7/h3H,4H2,1-2H3,(H,11,14).
What are the key properties of 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 316.18 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80608827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).