7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H21F3N8O2 — CID 155834232

IUPAC7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N8.C2HF3O2/c1-2-13-7-19-16(20-8-13)22-4-3-15-18-9-14(24(15)6-5-22)10-23-12-17-11-21-23;3-2(4,5)1(6)7/h7-9,11-12H,2-6,10H2,1H3;(H,6,7)
InChIKeyMEUARPXGMKMCDE-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.57
Rot. Bonds4

About 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid

7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155834232) has the molecular formula C18H21F3N8O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155834232
Molecular FormulaC18H21F3N8O2
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Name7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N8.C2HF3O2/c1-2-13-7-19-16(20-8-13)22-4-3-15-18-9-14(24(15)6-5-22)10-23-12-17-11-21-23;3-2(4,5)1(6)7/h7-9,11-12H,2-6,10H2,1H3;(H,6,7)
InChIKeyMEUARPXGMKMCDE-UHFFFAOYSA-N
XLogP1.57
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-(pyridin-2-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746706
7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155860041
(5-methyl-1,2-oxazol-3-yl)-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467143
7-(furan-2-ylmethyl)-8-methyl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155829245
cyclopent-3-en-1-yl-[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97471216
3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 118742691
N-[[7-(5-ethylpyrimidin-2-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831113
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827930
7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 131663625
(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171693683
1-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155844851

Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155834232) is 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is MEUARPXGMKMCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8.C2HF3O2/c1-2-13-7-19-16(20-8-13)22-4-3-15-18-9-14(24(15)6-5-22)10-23-12-17-11-21-23;3-2(4,5)1(6)7/h7-9,11-12H,2-6,10H2,1H3;(H,6,7).
What are the key properties of 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 438.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylpyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).