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

C10H12BrN5OS — CID 80608469

IUPAC5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C10H12BrN5OS/c1-2-3-13-10-15-14-8(18-10)5-16-6-12-4-7(11)9(16)17/h4,6H,2-3,5H2,1H3,(H,13,15)
InChIKeyDWHWBFYCTCZBGR-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.73
Rot. Bonds5

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

5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80608469) has the molecular formula C10H12BrN5OS and a molecular weight of 330.21 g/mol. Its IUPAC name is 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80608469
Molecular FormulaC10H12BrN5OS
Molecular Weight330.21 g/mol
Exact Mass328.99
IUPAC Name5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C10H12BrN5OS/c1-2-3-13-10-15-14-8(18-10)5-16-6-12-4-7(11)9(16)17/h4,6H,2-3,5H2,1H3,(H,13,15)
InChIKeyDWHWBFYCTCZBGR-UHFFFAOYSA-N
XLogP1.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one
CID 80608563
1-methyl-5-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 80609732
6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608637
5-bromo-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-6-methylpyrimidin-4-one
CID 80608742
6-methyl-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
CID 80608186
5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one
CID 66309586
5-bromo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608564
1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
CID 80608371
1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile
CID 80607914
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685480
5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66310640
5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80608986

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80608469) is 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CCCNc1nnc(Cn2cncc(Br)c2=O)s1.
What is the InChIKey of 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is DWHWBFYCTCZBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5OS/c1-2-3-13-10-15-14-8(18-10)5-16-6-12-4-7(11)9(16)17/h4,6H,2-3,5H2,1H3,(H,13,15).
What are the key properties of 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 330.21 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80608469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).