N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid

C18H25F3N6O2 — CID 155838825

IUPACN-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)CC1CN(c2ncccn2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.C2HF3O2/c1-13(2)20(3)9-14-10-21-8-7-17-15(21)12-22(11-14)16-18-5-4-6-19-16;3-2(4,5)1(6)7/h4-8,13-14H,9-12H2,1-3H3;(H,6,7)
InChIKeyHOECFDUCOZUIQM-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.28
Rot. Bonds4

About N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid

N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155838825) has the molecular formula C18H25F3N6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155838825
Molecular FormulaC18H25F3N6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC NameN-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)CC1CN(c2ncccn2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.C2HF3O2/c1-13(2)20(3)9-14-10-21-8-7-17-15(21)12-22(11-14)16-18-5-4-6-19-16;3-2(4,5)1(6)7/h4-8,13-14H,9-12H2,1-3H3;(H,6,7)
InChIKeyHOECFDUCOZUIQM-UHFFFAOYSA-N
XLogP2.28
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
2-[[8-(5-Methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 118743354
N-methyl-N-[[8-(5-methylpyrimidin-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 118744469
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
1-[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]-N,N-dimethylmethanamine
CID 134069036
2-[4-[2-(2-Methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888543
1-Pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889076
1-[2-(2-Propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
3-(Piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826778
N,N-dimethyl-3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155831175
4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 155831186

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 155838825) is N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is CC(C)N(C)CC1CN(c2ncccn2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HOECFDUCOZUIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.C2HF3O2/c1-13(2)20(3)9-14-10-21-8-7-17-15(21)12-22(11-14)16-18-5-4-6-19-16;3-2(4,5)1(6)7/h4-8,13-14H,9-12H2,1-3H3;(H,6,7).
What are the key properties of N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 414.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).