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

C17H20N4O2S — CID 133293611

IUPAC2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)c1ccccc1OCCNc1nn2c(=O)ccnc2s1
InChIInChI=1S/C17H20N4O2S/c1-17(2,3)12-6-4-5-7-13(12)23-11-10-18-15-20-21-14(22)8-9-19-16(21)24-15/h4-9H,10-11H2,1-3H3,(H,18,20)
InChIKeyTXDHRLQXJZUSTB-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.94
Rot. Bonds5

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

2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133293611) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133293611
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)c1ccccc1OCCNc1nn2c(=O)ccnc2s1
InChIInChI=1S/C17H20N4O2S/c1-17(2,3)12-6-4-5-7-13(12)23-11-10-18-15-20-21-14(22)8-9-19-16(21)24-15/h4-9H,10-11H2,1-3H3,(H,18,20)
InChIKeyTXDHRLQXJZUSTB-UHFFFAOYSA-N
XLogP2.94
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133276298
2-(2-hydroxyethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 131160530
2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133275856
2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133415084
2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133415563
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764
2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95636435
2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133316471
2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311802
2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293811
2-(2-tert-butylphenoxy)-N-ethylethanamine
CID 29015338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133293611) is 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)(C)c1ccccc1OCCNc1nn2c(=O)ccnc2s1.
What is the InChIKey of 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TXDHRLQXJZUSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-17(2,3)12-6-4-5-7-13(12)23-11-10-18-15-20-21-14(22)8-9-19-16(21)24-15/h4-9H,10-11H2,1-3H3,(H,18,20).
What are the key properties of 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 344.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butylphenoxy)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133293611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).