1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one

C17H27N5O3S — CID 175657921

About 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one

1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one (PubChem CID 175657921) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one
• PubChem CID: 175657921
• Molecular Formula: C17H27N5O3S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.18
• IUPAC Name: 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one
• SMILES: C=C(C)C(=O)N1CCN(S(C)(=O)=O)CC(Cc2cc(N(C)C)ncn2)C1
• InChI: InChI=1S/C17H27N5O3S/c1-13(2)17(23)21-6-7-22(26(5,24)25)11-14(10-21)8-15-9-16(20(3)4)19-12-18-15/h9,12,14H,1,6-8,10-11H2,2-5H3
• InChIKey: GFBDSPZDDOFRQX-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one?

The IUPAC name of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one (CID 175657921) is 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one.

What is the SMILES notation for 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one?

The canonical SMILES for 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCN(S(C)(=O)=O)CC(Cc2cc(N(C)C)ncn2)C1.

What is the InChIKey of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one?

The InChIKey is GFBDSPZDDOFRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-13(2)17(23)21-6-7-22(26(5,24)25)11-14(10-21)8-15-9-16(20(3)4)19-12-18-15/h9,12,14H,1,6-8,10-11H2,2-5H3.

What are the key properties of 1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one?

1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 381.50 g/mol, XLogP of 0.38, 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-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 175657921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).