2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid

C22H30N6O6 — CID 166140510

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)O
InChIInChI=1S/C22H30N6O6/c1-14-17(25-7-9-26(10-8-25)21(32)34-22(2,3)4)19(31)28-20(27(14)13-16(29)30)23-18(24-28)15-5-11-33-12-6-15/h5H,6-13H2,1-4H3,(H,29,30)
InChIKeyOTBDUDCDKZJAQF-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.14
Rot. Bonds4

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid (PubChem CID 166140510) has the molecular formula C22H30N6O6 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
PubChem CID166140510
Molecular FormulaC22H30N6O6
Molecular Weight474.52 g/mol
Exact Mass474.22
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)O
InChIInChI=1S/C22H30N6O6/c1-14-17(25-7-9-26(10-8-25)21(32)34-22(2,3)4)19(31)28-20(27(14)13-16(29)30)23-18(24-28)15-5-11-33-12-6-15/h5H,6-13H2,1-4H3,(H,29,30)
InChIKeyOTBDUDCDKZJAQF-UHFFFAOYSA-N
XLogP1.14
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid (CID 166140510) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)O.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The InChIKey is OTBDUDCDKZJAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O6/c1-14-17(25-7-9-26(10-8-25)21(32)34-22(2,3)4)19(31)28-20(27(14)13-16(29)30)23-18(24-28)15-5-11-33-12-6-15/h5H,6-13H2,1-4H3,(H,29,30).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid has a molecular weight of 474.52 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 166140510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).