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

C21H34N4O2 — CID 126942323

IUPAC1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CCN3CCCCCC3=O)CC2)cn1
InChIInChI=1S/C21H34N4O2/c1-17(2)19-14-21(27)25(16-22-19)15-18-7-10-23(11-8-18)12-13-24-9-5-3-4-6-20(24)26/h14,16-18H,3-13,15H2,1-2H3
InChIKeyPPUSQLXRQQOYQM-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.48
Rot. Bonds6

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

1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 126942323) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
PubChem CID126942323
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CCN3CCCCCC3=O)CC2)cn1
InChIInChI=1S/C21H34N4O2/c1-17(2)19-14-21(27)25(16-22-19)15-18-7-10-23(11-8-18)12-13-24-9-5-3-4-6-20(24)26/h14,16-18H,3-13,15H2,1-2H3
InChIKeyPPUSQLXRQQOYQM-UHFFFAOYSA-N
XLogP2.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (CID 126942323) is 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is CC(C)c1cc(=O)n(CC2CCN(CCN3CCCCCC3=O)CC2)cn1.
What is the InChIKey of 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is PPUSQLXRQQOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-17(2)19-14-21(27)25(16-22-19)15-18-7-10-23(11-8-18)12-13-24-9-5-3-4-6-20(24)26/h14,16-18H,3-13,15H2,1-2H3.
What are the key properties of 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 374.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126942323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).