6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C20H32N4O2 — CID 126944577

IUPAC6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3CCC(=O)NC3)CC2)cn1
InChIInChI=1S/C20H32N4O2/c1-20(2,3)17-10-19(26)24(14-22-17)13-15-6-8-23(9-7-15)12-16-4-5-18(25)21-11-16/h10,14-16H,4-9,11-13H2,1-3H3,(H,21,25)
InChIKeyVSWPRUVTSZWYDN-UHFFFAOYSA-N
MW360.50 g/mol
LogP1.78
Rot. Bonds4

About 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944577) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944577
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3CCC(=O)NC3)CC2)cn1
InChIInChI=1S/C20H32N4O2/c1-20(2,3)17-10-19(26)24(14-22-17)13-15-6-8-23(9-7-15)12-16-4-5-18(25)21-11-16/h10,14-16H,4-9,11-13H2,1-3H3,(H,21,25)
InChIKeyVSWPRUVTSZWYDN-UHFFFAOYSA-N
XLogP1.78
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944577) is 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(CC3CCC(=O)NC3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is VSWPRUVTSZWYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-20(2,3)17-10-19(26)24(14-22-17)13-15-6-8-23(9-7-15)12-16-4-5-18(25)21-11-16/h10,14-16H,4-9,11-13H2,1-3H3,(H,21,25).
What are the key properties of 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 360.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).