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

C21H28FN5O — CID 110253274

IUPAC1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(F)cc2)CC(Cc2cc(N(C)C)ncn2)C1
InChIInChI=1S/C21H28FN5O/c1-16(28)27-9-8-26(12-17-4-6-19(22)7-5-17)13-18(14-27)10-20-11-21(25(2)3)24-15-23-20/h4-7,11,15,18H,8-10,12-14H2,1-3H3
InChIKeyDMIJMEITXXKJGY-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.20
Rot. Bonds5

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

1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110253274) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110253274
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(F)cc2)CC(Cc2cc(N(C)C)ncn2)C1
InChIInChI=1S/C21H28FN5O/c1-16(28)27-9-8-26(12-17-4-6-19(22)7-5-17)13-18(14-27)10-20-11-21(25(2)3)24-15-23-20/h4-7,11,15,18H,8-10,12-14H2,1-3H3
InChIKeyDMIJMEITXXKJGY-UHFFFAOYSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)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-[(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-(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-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 95815440
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
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-[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-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815509
1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 167995722

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 110253274) is 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(F)cc2)CC(Cc2cc(N(C)C)ncn2)C1.
What is the InChIKey of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DMIJMEITXXKJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-16(28)27-9-8-26(12-17-4-6-19(22)7-5-17)13-18(14-27)10-20-11-21(25(2)3)24-15-23-20/h4-7,11,15,18H,8-10,12-14H2,1-3H3.
What are the key properties of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 385.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110253274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).