7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

C21H34N4O2 — CID 126944439

IUPAC7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3CCCCC(=O)N3)CC2)cn1
InChIInChI=1S/C21H34N4O2/c1-21(2,3)18-12-20(27)25(15-22-18)13-16-8-10-24(11-9-16)14-17-6-4-5-7-19(26)23-17/h12,15-17H,4-11,13-14H2,1-3H3,(H,23,26)
InChIKeyPZFLZQHBJUBMDR-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.31
Rot. Bonds4

About 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126944439) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126944439
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3CCCCC(=O)N3)CC2)cn1
InChIInChI=1S/C21H34N4O2/c1-21(2,3)18-12-20(27)25(15-22-18)13-16-8-10-24(11-9-16)14-17-6-4-5-7-19(26)23-17/h12,15-17H,4-11,13-14H2,1-3H3,(H,23,26)
InChIKeyPZFLZQHBJUBMDR-UHFFFAOYSA-N
XLogP2.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (CID 126944439) is 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is CC(C)(C)c1cc(=O)n(CC2CCN(CC3CCCCC(=O)N3)CC2)cn1.
What is the InChIKey of 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is PZFLZQHBJUBMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-21(2,3)18-12-20(27)25(15-22-18)13-16-8-10-24(11-9-16)14-17-6-4-5-7-19(26)23-17/h12,15-17H,4-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 374.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126944439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).