4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C16H24N4O — CID 86769571

IUPAC4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCC(C)(C)c1nccc(N2CC(=O)NC3CCCCC32)n1
InChIInChI=1S/C16H24N4O/c1-16(2,3)15-17-9-8-13(19-15)20-10-14(21)18-11-6-4-5-7-12(11)20/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21)
InChIKeyIYRUHJOOMQLCJN-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.02
Rot. Bonds1

About 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 86769571) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID86769571
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCC(C)(C)c1nccc(N2CC(=O)NC3CCCCC32)n1
InChIInChI=1S/C16H24N4O/c1-16(2,3)15-17-9-8-13(19-15)20-10-14(21)18-11-6-4-5-7-12(11)20/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21)
InChIKeyIYRUHJOOMQLCJN-UHFFFAOYSA-N
XLogP2.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 86769571) is 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is CC(C)(C)c1nccc(N2CC(=O)NC3CCCCC32)n1.
What is the InChIKey of 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is IYRUHJOOMQLCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-16(2,3)15-17-9-8-13(19-15)20-10-14(21)18-11-6-4-5-7-12(11)20/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21).
What are the key properties of 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 86769571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).