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

C18H23F6N7O4 — CID 154889076

IUPAC1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(CN1CCCN(c2ncccn2)CC1)n1cncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7.2C2HF3O2/c1-13(21-12-15-11-18-21)10-19-6-3-7-20(9-8-19)14-16-4-2-5-17-14;2*3-2(4,5)1(6)7/h2,4-5,11-13H,3,6-10H2,1H3;2*(H,6,7)
InChIKeyJONPTRLBUJTYMN-UHFFFAOYSA-N
MW515.42 g/mol
LogP2.11
Rot. Bonds4

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

1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889076) has the molecular formula C18H23F6N7O4 and a molecular weight of 515.42 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889076
Molecular FormulaC18H23F6N7O4
Molecular Weight515.42 g/mol
Exact Mass515.17
IUPAC Name1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(CN1CCCN(c2ncccn2)CC1)n1cncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7.2C2HF3O2/c1-13(21-12-15-11-18-21)10-19-6-3-7-20(9-8-19)14-16-4-2-5-17-14;2*3-2(4,5)1(6)7/h2,4-5,11-13H,3,6-10H2,1H3;2*(H,6,7)
InChIKeyJONPTRLBUJTYMN-UHFFFAOYSA-N
XLogP2.11
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate
CID 156316818
(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 173938712
1-(2-Pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 174147189
2-[4-[2-(2-Methylimidazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154888543
1-[2-(2-Propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
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
8-Propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 155851055
1-pyrimidin-2-yl-4-[(2S)-2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane
CID 28405287
1-pyrimidin-2-yl-4-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane
CID 28405291
1-(2-pyrimidinyl)-4-[2-(1H-1,2,4-triazol-1-yl)propyl]-1,4-diazepane
CID 45228515

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (CID 154889076) is 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is CC(CN1CCCN(c2ncccn2)CC1)n1cncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JONPTRLBUJTYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7.2C2HF3O2/c1-13(21-12-15-11-18-21)10-19-6-3-7-20(9-8-19)14-16-4-2-5-17-14;2*3-2(4,5)1(6)7/h2,4-5,11-13H,3,6-10H2,1H3;2*(H,6,7).
What are the key properties of 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).