3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one

C16H24N4O2 — CID 126944983

IUPAC3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(Cn2cnccc2=O)CC1
InChIInChI=1S/C16H24N4O2/c21-15-4-8-17-12-20(15)11-13-5-9-19(10-6-13)14-3-1-2-7-18-16(14)22/h4,8,12-14H,1-3,5-7,9-11H2,(H,18,22)
InChIKeyVDJQITBKHTXIQU-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.62
Rot. Bonds3

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

3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (PubChem CID 126944983) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
PubChem CID126944983
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(Cn2cnccc2=O)CC1
InChIInChI=1S/C16H24N4O2/c21-15-4-8-17-12-20(15)11-13-5-9-19(10-6-13)14-3-1-2-7-18-16(14)22/h4,8,12-14H,1-3,5-7,9-11H2,(H,18,22)
InChIKeyVDJQITBKHTXIQU-UHFFFAOYSA-N
XLogP0.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126943674
3-(4-{[4-(Difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126944091
1-(2-(6-oxopyrimidin-1(6H)-yl)acetyl)piperidine-4-carboxamide
CID 121064099
7-({4-[(5-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126940792
3-{4-[(5-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126940909
1-Methyl-3-{4-[(5-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126940910
3-{4-[(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126941384
3-(4-{[6-Oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126942330
3-{4-[(4-Tert-butyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126944570
7-({4-[(6-Oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126944889
1-Methyl-7-({4-[(6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126944890
3-({1-[(6-Oxopiperidin-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944892

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one (CID 126944983) is 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is O=C1NCCCCC1N1CCC(Cn2cnccc2=O)CC1.
What is the InChIKey of 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is VDJQITBKHTXIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c21-15-4-8-17-12-20(15)11-13-5-9-19(10-6-13)14-3-1-2-7-18-16(14)22/h4,8,12-14H,1-3,5-7,9-11H2,(H,18,22).
What are the key properties of 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one?
3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 304.39 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126944983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).