1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione

C12H14N6O3 — CID 66281425

IUPAC1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione
SMILESCc1nc(NC2CCC(=O)N(C)C2=O)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H14N6O3/c1-6-13-8(5-9-15-16-12(21)18(6)9)14-7-3-4-10(19)17(2)11(7)20/h5,7,14H,3-4H2,1-2H3,(H,16,21)
InChIKeyYVXHNTWOBWHAIA-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.71
Rot. Bonds2

About 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione

1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione (PubChem CID 66281425) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione
PubChem CID66281425
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione
SMILESCc1nc(NC2CCC(=O)N(C)C2=O)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H14N6O3/c1-6-13-8(5-9-15-16-12(21)18(6)9)14-7-3-4-10(19)17(2)11(7)20/h5,7,14H,3-4H2,1-2H3,(H,16,21)
InChIKeyYVXHNTWOBWHAIA-UHFFFAOYSA-N
XLogP-0.71
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione?
The IUPAC name of 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione (CID 66281425) is 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione.
What is the SMILES notation for 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione?
The canonical SMILES for 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione is Cc1nc(NC2CCC(=O)N(C)C2=O)cc2n[nH]c(=O)n12.
What is the InChIKey of 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione?
The InChIKey is YVXHNTWOBWHAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-6-13-8(5-9-15-16-12(21)18(6)9)14-7-3-4-10(19)17(2)11(7)20/h5,7,14H,3-4H2,1-2H3,(H,16,21).
What are the key properties of 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione?
1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione has a molecular weight of 290.28 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]piperidine-2,6-dione is sourced from PubChem (CID 66281425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).