7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

C20H32N4O2 — CID 126942199

IUPAC7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3CCCCC(=O)N3)CC2)cn1
InChIInChI=1S/C20H32N4O2/c1-15(2)18-11-20(26)24(14-21-18)12-16-7-9-23(10-8-16)13-17-5-3-4-6-19(25)22-17/h11,14-17H,3-10,12-13H2,1-2H3,(H,22,25)
InChIKeyABPFZJWGTZDRAO-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.14
Rot. Bonds5

About 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126942199) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126942199
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3CCCCC(=O)N3)CC2)cn1
InChIInChI=1S/C20H32N4O2/c1-15(2)18-11-20(26)24(14-21-18)12-16-7-9-23(10-8-16)13-17-5-3-4-6-19(25)22-17/h11,14-17H,3-10,12-13H2,1-2H3,(H,22,25)
InChIKeyABPFZJWGTZDRAO-UHFFFAOYSA-N
XLogP2.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (CID 126942199) is 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is CC(C)c1cc(=O)n(CC2CCN(CC3CCCCC(=O)N3)CC2)cn1.
What is the InChIKey of 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is ABPFZJWGTZDRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-15(2)18-11-20(26)24(14-21-18)12-16-7-9-23(10-8-16)13-17-5-3-4-6-19(25)22-17/h11,14-17H,3-10,12-13H2,1-2H3,(H,22,25).
What are the key properties of 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 360.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126942199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).