2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C11H17N5OS — CID 133276298

IUPAC2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)NCCNc1nn2c(=O)ccnc2s1
InChIInChI=1S/C11H17N5OS/c1-11(2,3)14-7-6-12-9-15-16-8(17)4-5-13-10(16)18-9/h4-5,14H,6-7H2,1-3H3,(H,12,15)
InChIKeyOIKPAPPTDQNEHC-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.95
Rot. Bonds4

About 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133276298) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133276298
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)NCCNc1nn2c(=O)ccnc2s1
InChIInChI=1S/C11H17N5OS/c1-11(2,3)14-7-6-12-9-15-16-8(17)4-5-13-10(16)18-9/h4-5,14H,6-7H2,1-3H3,(H,12,15)
InChIKeyOIKPAPPTDQNEHC-UHFFFAOYSA-N
XLogP0.95
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133276298) is 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)(C)NCCNc1nn2c(=O)ccnc2s1.
What is the InChIKey of 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OIKPAPPTDQNEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-11(2,3)14-7-6-12-9-15-16-8(17)4-5-13-10(16)18-9/h4-5,14H,6-7H2,1-3H3,(H,12,15).
What are the key properties of 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 267.36 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133276298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).