1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

C16H26N4O2 — CID 70717066

IUPAC1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2CCCC[C@H](N(C)C)C2)c(=O)n1
InChIInChI=1S/C16H26N4O2/c1-12-9-13(2)20(16(22)17-12)11-15(21)19-8-6-5-7-14(10-19)18(3)4/h9,14H,5-8,10-11H2,1-4H3/t14-/m0/s1
InChIKeyOHOZZQPSUUEGGU-AWEZNQCLSA-N
MW306.41 g/mol
LogP0.80
Rot. Bonds3

About 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 70717066) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID70717066
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2CCCC[C@H](N(C)C)C2)c(=O)n1
InChIInChI=1S/C16H26N4O2/c1-12-9-13(2)20(16(22)17-12)11-15(21)19-8-6-5-7-14(10-19)18(3)4/h9,14H,5-8,10-11H2,1-4H3/t14-/m0/s1
InChIKeyOHOZZQPSUUEGGU-AWEZNQCLSA-N
XLogP0.80
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[2-(Dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 70784333
4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one
CID 155557973
4,6-dimethyl-1-{2-oxo-2-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-2(1H)-pyrimidinone
CID 70746909
[(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone
CID 145178391
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N,N-diethylpropanamide
CID 46304521
N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-methyl-2-azepanecarboxamide
CID 72900625
1-[2-[3-(Dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 77900487
2-{4-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
CID 91766709
(2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide
CID 97201144
(2R)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide
CID 97201146
1-[2-(Azepan-1-yl)-2-oxoethyl]-4-methylpyrimidin-2-one
CID 114217474
4,6-Dimethyl-1-[2-[4-methyl-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 136566466

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (CID 70717066) is 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(=O)N2CCCC[C@H](N(C)C)C2)c(=O)n1.
What is the InChIKey of 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is OHOZZQPSUUEGGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-9-13(2)20(16(22)17-12)11-15(21)19-8-6-5-7-14(10-19)18(3)4/h9,14H,5-8,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 306.41 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 70717066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).