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

C19H24N6O5 — CID 171623058

IUPAC2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)O)c3nc(C4=CCOCC4)nn3c2=O)CC1
InChIInChI=1S/C19H24N6O5/c1-12-16(23-7-5-22(6-8-23)13(2)26)18(29)25-19(24(12)11-15(27)28)20-17(21-25)14-3-9-30-10-4-14/h3H,4-11H2,1-2H3,(H,27,28)
InChIKeyRKJXSTBJTSSLGH-UHFFFAOYSA-N
MW416.44 g/mol
LogP-0.24
Rot. Bonds4

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

2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid (PubChem CID 171623058) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
PubChem CID171623058
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)O)c3nc(C4=CCOCC4)nn3c2=O)CC1
InChIInChI=1S/C19H24N6O5/c1-12-16(23-7-5-22(6-8-23)13(2)26)18(29)25-19(24(12)11-15(27)28)20-17(21-25)14-3-9-30-10-4-14/h3H,4-11H2,1-2H3,(H,27,28)
InChIKeyRKJXSTBJTSSLGH-UHFFFAOYSA-N
XLogP-0.24
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid (CID 171623058) is 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid is CC(=O)N1CCN(c2c(C)n(CC(=O)O)c3nc(C4=CCOCC4)nn3c2=O)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
The InChIKey is RKJXSTBJTSSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-12-16(23-7-5-22(6-8-23)13(2)26)18(29)25-19(24(12)11-15(27)28)20-17(21-25)14-3-9-30-10-4-14/h3H,4-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid?
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid has a molecular weight of 416.44 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 171623058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).