3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one

C20H32N4O2 — CID 126944570

IUPAC3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(C3CCCCNC3=O)CC2)cn1
InChIInChI=1S/C20H32N4O2/c1-20(2,3)17-12-18(25)24(14-22-17)13-15-7-10-23(11-8-15)16-6-4-5-9-21-19(16)26/h12,14-16H,4-11,13H2,1-3H3,(H,21,26)
InChIKeyHQTXTMLMGPMFAU-UHFFFAOYSA-N
MW360.50 g/mol
LogP1.92
Rot. Bonds3

About 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one

3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (PubChem CID 126944570) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
PubChem CID126944570
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(C3CCCCNC3=O)CC2)cn1
InChIInChI=1S/C20H32N4O2/c1-20(2,3)17-12-18(25)24(14-22-17)13-15-7-10-23(11-8-15)16-6-4-5-9-21-19(16)26/h12,14-16H,4-11,13H2,1-3H3,(H,21,26)
InChIKeyHQTXTMLMGPMFAU-UHFFFAOYSA-N
XLogP1.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one with MolForge

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Related Compounds

3-(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126943674
3-(4-{[4-(Difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126944091
3-{4-[(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126941384
7-({4-[(4-Cyclopropyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126941726
7-({4-[(4-Cyclopropyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)-1-methylazepan-2-one
CID 126941727
1-(2-{4-[(4-Cyclopropyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}ethyl)azepan-2-one
CID 126941847
3-{4-[(4-Cyclopropyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}-1-methylazepan-2-one
CID 126941854
7-[(4-{[6-Oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]azepan-2-one
CID 126942199
1-Methyl-7-[(4-{[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]azepan-2-one
CID 126942200
3-({1-[(6-Oxopiperidin-2-yl)methyl]piperidin-4-yl}methyl)-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126942202
1-[2-(4-{[6-Oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)ethyl]-1,4-diazepan-5-one
CID 126942317
1-[2-(4-{[6-Oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)ethyl]azepan-2-one
CID 126942323

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (CID 126944570) is 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is CC(C)(C)c1cc(=O)n(CC2CCN(C3CCCCNC3=O)CC2)cn1.
What is the InChIKey of 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is HQTXTMLMGPMFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-20(2,3)17-12-18(25)24(14-22-17)13-15-7-10-23(11-8-15)16-6-4-5-9-21-19(16)26/h12,14-16H,4-11,13H2,1-3H3,(H,21,26).
What are the key properties of 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 360.50 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126944570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).