6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one

C23H29N3O4 — CID 126944221

IUPAC6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(C(=O)C3COc4ccccc4O3)CC2)cn1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)20-12-21(27)26(15-24-20)13-16-8-10-25(11-9-16)22(28)19-14-29-17-6-4-5-7-18(17)30-19/h4-7,12,15-16,19H,8-11,13-14H2,1-3H3
InChIKeyTWMRGKBHAZBDGF-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.62
Rot. Bonds3

About 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944221) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944221
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(C(=O)C3COc4ccccc4O3)CC2)cn1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)20-12-21(27)26(15-24-20)13-16-8-10-25(11-9-16)22(28)19-14-29-17-6-4-5-7-18(17)30-19/h4-7,12,15-16,19H,8-11,13-14H2,1-3H3
InChIKeyTWMRGKBHAZBDGF-UHFFFAOYSA-N
XLogP2.62
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126941992
6-tert-butyl-3-[[1-(oxolane-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944242
3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one
CID 126944215
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863399
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943354
6-tert-butyl-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944272
tert-butyl N-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-N-methylcarbamate
CID 66570154
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
3-[[1-(3,4-dihydro-2H-chromene-2-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942963
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944221) is 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(C(=O)C3COc4ccccc4O3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is TWMRGKBHAZBDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)20-12-21(27)26(15-24-20)13-16-8-10-25(11-9-16)22(28)19-14-29-17-6-4-5-7-18(17)30-19/h4-7,12,15-16,19H,8-11,13-14H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 411.50 g/mol, XLogP of 2.62, 3 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-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).