tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

About tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 171513707) has the molecular formula C31H50N6O7S and a molecular weight of 650.84 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID	171513707
Molecular Formula	C31H50N6O7S
Molecular Weight	650.84 g/mol
Exact Mass	650.35
IUPAC Name	tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILES	CCOC(=O)CCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1COCCS(C)(C)C
InChI	InChI=1S/C31H50N6O7S/c1-8-43-25(38)11-9-10-24-26(34-14-16-35(17-15-34)30(40)44-31(2,3)4)28(39)37-29(36(24)22-42-20-21-45(5,6)7)32-27(33-37)23-12-18-41-19-13-23/h12H,8-11,13-22H2,1-7H3
InChIKey	MKQDDRYHOGRUGP-UHFFFAOYSA-N
XLogP	3.31
TPSA	129.73 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 171513707) is tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)CCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1COCCS(C)(C)C.

What is the InChIKey of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is MKQDDRYHOGRUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N6O7S/c1-8-43-25(38)11-9-10-24-26(34-14-16-35(17-15-34)30(40)44-31(2,3)4)28(39)37-29(36(24)22-42-20-21-45(5,6)7)32-27(33-37)23-12-18-41-19-13-23/h12H,8-11,13-22H2,1-7H3.

What are the key properties of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 650.84 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171513707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).