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

C19H31N3O3S — CID 126944582

IUPAC6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3CCS(=O)(=O)C3)CC2)cn1
InChIInChI=1S/C19H31N3O3S/c1-19(2,3)17-10-18(23)22(14-20-17)12-15-4-7-21(8-5-15)11-16-6-9-26(24,25)13-16/h10,14-16H,4-9,11-13H2,1-3H3
InChIKeyQUIKMDVLRQVMLB-UHFFFAOYSA-N
MW381.54 g/mol
LogP1.69
Rot. Bonds4

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

6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944582) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944582
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3CCS(=O)(=O)C3)CC2)cn1
InChIInChI=1S/C19H31N3O3S/c1-19(2,3)17-10-18(23)22(14-20-17)12-15-4-7-21(8-5-15)11-16-6-9-26(24,25)13-16/h10,14-16H,4-9,11-13H2,1-3H3
InChIKeyQUIKMDVLRQVMLB-UHFFFAOYSA-N
XLogP1.69
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944581
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-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944582) is 6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(CC3CCS(=O)(=O)C3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is QUIKMDVLRQVMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-19(2,3)17-10-18(23)22(14-20-17)12-15-4-7-21(8-5-15)11-16-6-9-26(24,25)13-16/h10,14-16H,4-9,11-13H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 381.54 g/mol, XLogP of 1.69, 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-dioxothiolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).