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

C11H16N4O3S — CID 60686405

IUPAC2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN(CCO)CCO)sc2n1
InChIInChI=1S/C11H16N4O3S/c1-8-6-10(18)15-11(12-8)19-9(13-15)7-14(2-4-16)3-5-17/h6,16-17H,2-5,7H2,1H3
InChIKeyOSFBOEWLMKNZGX-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.75
Rot. Bonds6

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

2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60686405) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID60686405
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN(CCO)CCO)sc2n1
InChIInChI=1S/C11H16N4O3S/c1-8-6-10(18)15-11(12-8)19-9(13-15)7-14(2-4-16)3-5-17/h6,16-17H,2-5,7H2,1H3
InChIKeyOSFBOEWLMKNZGX-UHFFFAOYSA-N
XLogP-0.75
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 60686405) is 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN(CCO)CCO)sc2n1.
What is the InChIKey of 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OSFBOEWLMKNZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-8-6-10(18)15-11(12-8)19-9(13-15)7-14(2-4-16)3-5-17/h6,16-17H,2-5,7H2,1H3.
What are the key properties of 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 284.34 g/mol, XLogP of -0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60686405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).