N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid

C18H25F3N6O2 — CID 155853751

IUPACN-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1cnc2n1CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.C2HF3O2/c1-3-20(4-2)13-14-12-19-15-6-9-21(10-11-22(14)15)16-17-7-5-8-18-16;3-2(4,5)1(6)7/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3;(H,6,7)
InChIKeyUEEQXLPOHMUGJL-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.21
Rot. Bonds5

About N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid

N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 155853751) has the molecular formula C18H25F3N6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID155853751
Molecular FormulaC18H25F3N6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC NameN-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1cnc2n1CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.C2HF3O2/c1-3-20(4-2)13-14-12-19-15-6-9-21(10-11-22(14)15)16-17-7-5-8-18-16;3-2(4,5)1(6)7/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3;(H,6,7)
InChIKeyUEEQXLPOHMUGJL-UHFFFAOYSA-N
XLogP2.21
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine
CID 97466934
6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 118742608
4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 118742621
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 118744470
N-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118744510
4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide
CID 167202159
2-[Imidazo[1,2-a]pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258104
2-[4-[2-(2-Methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888543
(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 154888996
1-[2-(2-Propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
7-[(1-Methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155823452
8-(Cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826227

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 155853751) is N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid is CCN(CC)Cc1cnc2n1CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is UEEQXLPOHMUGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.C2HF3O2/c1-3-20(4-2)13-14-12-19-15-6-9-21(10-11-22(14)15)16-17-7-5-8-18-16;3-2(4,5)1(6)7/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3;(H,6,7).
What are the key properties of N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 414.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).