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

C12H18N4O2S — CID 60686125

IUPAC2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(CC)CCO)nc2s1
InChIInChI=1S/C12H18N4O2S/c1-3-10-14-16-11(18)7-9(13-12(16)19-10)8-15(4-2)5-6-17/h7,17H,3-6,8H2,1-2H3
InChIKeySIIIUXJSHBZFLQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.53
Rot. Bonds6

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

2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60686125) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID60686125
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(CC)CCO)nc2s1
InChIInChI=1S/C12H18N4O2S/c1-3-10-14-16-11(18)7-9(13-12(16)19-10)8-15(4-2)5-6-17/h7,17H,3-6,8H2,1-2H3
InChIKeySIIIUXJSHBZFLQ-UHFFFAOYSA-N
XLogP0.53
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 60686125) is 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(CC)CCO)nc2s1.
What is the InChIKey of 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SIIIUXJSHBZFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-3-10-14-16-11(18)7-9(13-12(16)19-10)8-15(4-2)5-6-17/h7,17H,3-6,8H2,1-2H3.
What are the key properties of 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 282.37 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[ethyl(2-hydroxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60686125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).