7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H22N4O2S — CID 60689131

IUPAC7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCN(CCO)Cc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C14H22N4O2S/c1-3-5-6-17(7-8-19)10-11-9-13(20)18-14(15-11)21-12(4-2)16-18/h9,19H,3-8,10H2,1-2H3
InChIKeySOBSNWFIMYDENK-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.31
Rot. Bonds8

About 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60689131) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID60689131
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCN(CCO)Cc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C14H22N4O2S/c1-3-5-6-17(7-8-19)10-11-9-13(20)18-14(15-11)21-12(4-2)16-18/h9,19H,3-8,10H2,1-2H3
InChIKeySOBSNWFIMYDENK-UHFFFAOYSA-N
XLogP1.31
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 60689131) is 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCN(CCO)Cc1cc(=O)n2nc(CC)sc2n1.
What is the InChIKey of 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SOBSNWFIMYDENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-3-5-6-17(7-8-19)10-11-9-13(20)18-14(15-11)21-12(4-2)16-18/h9,19H,3-8,10H2,1-2H3.
What are the key properties of 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 310.42 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60689131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).