tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C26H38N6O6 — CID 166140482

IUPACtert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N6O6/c1-17-20(29-10-12-30(13-11-29)24(35)38-26(5,6)7)22(34)32-23(31(17)16-19(33)37-25(2,3)4)27-21(28-32)18-8-14-36-15-9-18/h8H,9-16H2,1-7H3
InChIKeyIJSPJPWEZMTNLO-UHFFFAOYSA-N
MW530.63 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[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-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 166140482) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID166140482
Molecular FormulaC26H38N6O6
Molecular Weight530.63 g/mol
Exact Mass530.29
IUPAC Nametert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N6O6/c1-17-20(29-10-12-30(13-11-29)24(35)38-26(5,6)7)22(34)32-23(31(17)16-19(33)37-25(2,3)4)27-21(28-32)18-8-14-36-15-9-18/h8H,9-16H2,1-7H3
InChIKeyIJSPJPWEZMTNLO-UHFFFAOYSA-N
XLogP2.40
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[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-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 166140482) is tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[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-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[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-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is IJSPJPWEZMTNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6/c1-17-20(29-10-12-30(13-11-29)24(35)38-26(5,6)7)22(34)32-23(31(17)16-19(33)37-25(2,3)4)27-21(28-32)18-8-14-36-15-9-18/h8H,9-16H2,1-7H3.
What are the key properties of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[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-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166140482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).