7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H17N5OS — CID 103976311

IUPAC7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(N)C1CCN(Cc2cc(=O)n3ncsc3n2)C1
InChIInChI=1S/C12H17N5OS/c1-8(13)9-2-3-16(5-9)6-10-4-11(18)17-12(15-10)19-7-14-17/h4,7-9H,2-3,5-6,13H2,1H3
InChIKeyIYAVECDAXGMURZ-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.32
Rot. Bonds3

About 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 103976311) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID103976311
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(N)C1CCN(Cc2cc(=O)n3ncsc3n2)C1
InChIInChI=1S/C12H17N5OS/c1-8(13)9-2-3-16(5-9)6-10-4-11(18)17-12(15-10)19-7-14-17/h4,7-9H,2-3,5-6,13H2,1H3
InChIKeyIYAVECDAXGMURZ-UHFFFAOYSA-N
XLogP0.32
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440922
7-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 102935481
7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 107407835
7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 106228127
(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106443430
2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385562
methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
CID 115971709
7-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 60690141
7-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92846194
7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47011003
2-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 119925708
1-[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]pyrrolidin-3-yl]ethanamine
CID 103976532

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 103976311) is 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(N)C1CCN(Cc2cc(=O)n3ncsc3n2)C1.
What is the InChIKey of 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IYAVECDAXGMURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8(13)9-2-3-16(5-9)6-10-4-11(18)17-12(15-10)19-7-14-17/h4,7-9H,2-3,5-6,13H2,1H3.
What are the key properties of 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 279.37 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 103976311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).