3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one

C21H27N5O2 — CID 126943228

IUPAC3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(Cn2cnc(-c3cccnc3)cc2=O)CC1
InChIInChI=1S/C21H27N5O2/c27-20-12-18(17-4-3-8-22-13-17)24-15-26(20)14-16-6-10-25(11-7-16)19-5-1-2-9-23-21(19)28/h3-4,8,12-13,15-16,19H,1-2,5-7,9-11,14H2,(H,23,28)
InChIKeyPTOCKQMANUJYOQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.69
Rot. Bonds4

About 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one

3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (PubChem CID 126943228) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
PubChem CID126943228
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(Cn2cnc(-c3cccnc3)cc2=O)CC1
InChIInChI=1S/C21H27N5O2/c27-20-12-18(17-4-3-8-22-13-17)24-15-26(20)14-16-6-10-25(11-7-16)19-5-1-2-9-23-21(19)28/h3-4,8,12-13,15-16,19H,1-2,5-7,9-11,14H2,(H,23,28)
InChIKeyPTOCKQMANUJYOQ-UHFFFAOYSA-N
XLogP1.69
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one with MolForge

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Related Compounds

3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943238
3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943090
6-pyridin-3-yl-3-[[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943101
3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942974
3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943270
3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139022973
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
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
3-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943273
5-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 126943277

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (CID 126943228) is 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is O=C1NCCCCC1N1CCC(Cn2cnc(-c3cccnc3)cc2=O)CC1.
What is the InChIKey of 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is PTOCKQMANUJYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-20-12-18(17-4-3-8-22-13-17)24-15-26(20)14-16-6-10-25(11-7-16)19-5-1-2-9-23-21(19)28/h3-4,8,12-13,15-16,19H,1-2,5-7,9-11,14H2,(H,23,28).
What are the key properties of 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 381.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126943228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).