1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone

C16H27N5O2 — CID 110267545

IUPAC1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C)CC(Cc2cc(N(C)C)ncn2)C1
InChIInChI=1S/C16H27N5O2/c1-19(2)15-8-14(17-12-18-15)7-13-9-20(3)5-6-21(10-13)16(22)11-23-4/h8,12-13H,5-7,9-11H2,1-4H3
InChIKeyTUAUJTVGQXDLNA-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.12
Rot. Bonds5

About 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone

1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 110267545) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID110267545
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C)CC(Cc2cc(N(C)C)ncn2)C1
InChIInChI=1S/C16H27N5O2/c1-19(2)15-8-14(17-12-18-15)7-13-9-20(3)5-6-21(10-13)16(22)11-23-4/h8,12-13H,5-7,9-11H2,1-4H3
InChIKeyTUAUJTVGQXDLNA-UHFFFAOYSA-N
XLogP0.12
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

2-cyclopentyl-1-[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]ethanone
CID 95815453
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815426
N,N-dimethyl-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 95841176
N,N-dimethyl-6-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidin-4-amine
CID 95841173
6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine
CID 124809997
1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 95815330
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one
CID 175657921
1-[4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 110253272
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815424
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110253285
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815355
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110253274

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone (CID 110267545) is 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C)CC(Cc2cc(N(C)C)ncn2)C1.
What is the InChIKey of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is TUAUJTVGQXDLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-19(2)15-8-14(17-12-18-15)7-13-9-20(3)5-6-21(10-13)16(22)11-23-4/h8,12-13H,5-7,9-11H2,1-4H3.
What are the key properties of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 321.43 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 110267545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).