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

C13H20N4O2S — CID 60689473

IUPAC2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCN(CCO)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H20N4O2S/c1-3-4-5-16(6-7-18)9-11-15-17-12(19)8-10(2)14-13(17)20-11/h8,18H,3-7,9H2,1-2H3
InChIKeyVUBCGDRHFAJVIX-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.05
Rot. Bonds7

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

2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60689473) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID60689473
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCN(CCO)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H20N4O2S/c1-3-4-5-16(6-7-18)9-11-15-17-12(19)8-10(2)14-13(17)20-11/h8,18H,3-7,9H2,1-2H3
InChIKeyVUBCGDRHFAJVIX-UHFFFAOYSA-N
XLogP1.05
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 60689473) is 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCN(CCO)Cc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VUBCGDRHFAJVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-3-4-5-16(6-7-18)9-11-15-17-12(19)8-10(2)14-13(17)20-11/h8,18H,3-7,9H2,1-2H3.
What are the key properties of 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 296.40 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60689473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).