3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one

C21H28N4O4 — CID 126943304

IUPAC3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
SMILESO=c1cc(-c2cccnc2)ncn1CC1CCN(CC2(O)COCCOC2)CC1
InChIInChI=1S/C21H28N4O4/c26-20-10-19(18-2-1-5-22-11-18)23-16-25(20)12-17-3-6-24(7-4-17)13-21(27)14-28-8-9-29-15-21/h1-2,5,10-11,16-17,27H,3-4,6-9,12-15H2
InChIKeyRVZARYHVFBCCLM-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.80
Rot. Bonds5

About 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one

3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one (PubChem CID 126943304) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
PubChem CID126943304
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
SMILESO=c1cc(-c2cccnc2)ncn1CC1CCN(CC2(O)COCCOC2)CC1
InChIInChI=1S/C21H28N4O4/c26-20-10-19(18-2-1-5-22-11-18)23-16-25(20)12-17-3-6-24(7-4-17)13-21(27)14-28-8-9-29-15-21/h1-2,5,10-11,16-17,27H,3-4,6-9,12-15H2
InChIKeyRVZARYHVFBCCLM-UHFFFAOYSA-N
XLogP0.80
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one with MolForge

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Related Compounds

3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943238
6-pyridin-3-yl-3-[[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943101
6-cyclopropyl-3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941931
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126945054
3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943045
3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943210
3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942974
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943749
3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943090
3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943270
6-pyridin-3-yl-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943005
1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126943221

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one (CID 126943304) is 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one is O=c1cc(-c2cccnc2)ncn1CC1CCN(CC2(O)COCCOC2)CC1.
What is the InChIKey of 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The InChIKey is RVZARYHVFBCCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c26-20-10-19(18-2-1-5-22-11-18)23-16-25(20)12-17-3-6-24(7-4-17)13-21(27)14-28-8-9-29-15-21/h1-2,5,10-11,16-17,27H,3-4,6-9,12-15H2.
What are the key properties of 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one is sourced from PubChem (CID 126943304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).