1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

C21H29N5O — CID 95815330

IUPAC1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1
InChIInChI=1S/C21H29N5O/c1-17(27)26-10-9-25(13-18-7-5-4-6-8-18)14-19(15-26)11-20-12-21(24(2)3)23-16-22-20/h4-8,12,16,19H,9-11,13-15H2,1-3H3/t19-/m1/s1
InChIKeyZQQBMNSROWFKPU-LJQANCHMSA-N
MW367.50 g/mol
LogP2.07
Rot. Bonds5

About 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 95815330) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID95815330
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1
InChIInChI=1S/C21H29N5O/c1-17(27)26-10-9-25(13-18-7-5-4-6-8-18)14-19(15-26)11-20-12-21(24(2)3)23-16-22-20/h4-8,12,16,19H,9-11,13-15H2,1-3H3/t19-/m1/s1
InChIKeyZQQBMNSROWFKPU-LJQANCHMSA-N
XLogP2.07
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 110253272
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110253274
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
2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 124987201
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
CID 110267545
2-cyclopentyl-1-[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]ethanone
CID 95815453
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one
CID 175657921
1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 167995722
N,N-dimethyl-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 95841176
1-[3-[[6-(dimethylamino)pyridazin-3-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110269226

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 95815330) is 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1.
What is the InChIKey of 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZQQBMNSROWFKPU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N5O/c1-17(27)26-10-9-25(13-18-7-5-4-6-8-18)14-19(15-26)11-20-12-21(24(2)3)23-16-22-20/h4-8,12,16,19H,9-11,13-15H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 367.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95815330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).