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

C20H33N3O3S — CID 126944581

IUPAC6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3CCS(=O)(=O)CC3)CC2)cn1
InChIInChI=1S/C20H33N3O3S/c1-20(2,3)18-12-19(24)23(15-21-18)14-16-4-8-22(9-5-16)13-17-6-10-27(25,26)11-7-17/h12,15-17H,4-11,13-14H2,1-3H3
InChIKeyKSGKSEJMCZXKHZ-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.08
Rot. Bonds4

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

6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944581) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944581
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3CCS(=O)(=O)CC3)CC2)cn1
InChIInChI=1S/C20H33N3O3S/c1-20(2,3)18-12-19(24)23(15-21-18)14-16-4-8-22(9-5-16)13-17-6-10-27(25,26)11-7-17/h12,15-17H,4-11,13-14H2,1-3H3
InChIKeyKSGKSEJMCZXKHZ-UHFFFAOYSA-N
XLogP2.08
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944582
6-tert-butyl-3-[[1-[(3-methylpyrazin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944467
7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
CID 126944440
3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
6-tert-butyl-3-[[1-(2-imidazol-1-ylethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944524
6-tert-butyl-3-[[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944481
6-tert-butyl-3-[[1-[(1-methyltriazol-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944504
6-tert-butyl-3-[[1-[(1-methyl-6-oxopyrimidin-5-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944465
3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one
CID 126857712
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
6-tert-butyl-3-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944433
3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 126944666

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944581) is 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(CC3CCS(=O)(=O)CC3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is KSGKSEJMCZXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-20(2,3)18-12-19(24)23(15-21-18)14-16-4-8-22(9-5-16)13-17-6-10-27(25,26)11-7-17/h12,15-17H,4-11,13-14H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 395.57 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).