1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N6O4 — CID 154890002

IUPAC1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1nccn1C(C)CN1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6.2C2HF3O2/c1-15(2)17-19-8-11-24(17)16(3)14-22-9-5-10-23(13-12-22)18-20-6-4-7-21-18;2*3-2(4,5)1(6)7/h4,6-8,11,15-16H,5,9-10,12-14H2,1-3H3;2*(H,6,7)
InChIKeyMTULSRPLHVSPGX-UHFFFAOYSA-N
MW556.51 g/mol
LogP3.84
Rot. Bonds5

About 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890002) has the molecular formula C22H30F6N6O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890002
Molecular FormulaC22H30F6N6O4
Molecular Weight556.51 g/mol
Exact Mass556.22
IUPAC Name1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1nccn1C(C)CN1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6.2C2HF3O2/c1-15(2)17-19-8-11-24(17)16(3)14-22-9-5-10-23(13-12-22)18-20-6-4-7-21-18;2*3-2(4,5)1(6)7/h4,6-8,11,15-16H,5,9-10,12-14H2,1-3H3;2*(H,6,7)
InChIKeyMTULSRPLHVSPGX-UHFFFAOYSA-N
XLogP3.84
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[2-(2-methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine
CID 45217191
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 171321301
2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62938921
2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902
2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 154885612
1-cyclopentyl-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-2-ol
CID 154754238
oxalic acid;N-propan-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 651293
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide
CID 103370541
2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886082
8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866406
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (CID 154890002) is 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is CC(C)c1nccn1C(C)CN1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MTULSRPLHVSPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.2C2HF3O2/c1-15(2)17-19-8-11-24(17)16(3)14-22-9-5-10-23(13-12-22)18-20-6-4-7-21-18;2*3-2(4,5)1(6)7/h4,6-8,11,15-16H,5,9-10,12-14H2,1-3H3;2*(H,6,7).
What are the key properties of 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).