1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 155854207

About 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid

1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155854207) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155854207
• Molecular Formula: C20H27F3N6O3
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.21
• IUPAC Name: 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCCC(=O)N1CCc2ncc(CN(C)Cc3cncnc3)n2CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N6O.C2HF3O2/c1-3-4-18(25)23-6-5-17-21-11-16(24(17)8-7-23)13-22(2)12-15-9-19-14-20-10-15;3-2(4,5)1(6)7/h9-11,14H,3-8,12-13H2,1-2H3;(H,6,7)
• InChIKey: BWCBICJHMQKCFK-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 155854207) is 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid is CCCC(=O)N1CCc2ncc(CN(C)Cc3cncnc3)n2CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is BWCBICJHMQKCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c1-3-4-18(25)23-6-5-17-21-11-16(24(17)8-7-23)13-22(2)12-15-9-19-14-20-10-15;3-2(4,5)1(6)7/h9-11,14H,3-8,12-13H2,1-2H3;(H,6,7).

What are the key properties of 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid?

1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).