1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane

C10H13F3N4 — CID 107589799

IUPAC1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCN(c2cncnc2)C1
InChIInChI=1S/C10H13F3N4/c11-10(12,13)8-3-14-1-2-17(6-8)9-4-15-7-16-5-9/h4-5,7-8,14H,1-3,6H2
InChIKeyZIQPYYZEQZQTJA-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.06
Rot. Bonds1

About 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane

1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 107589799) has the molecular formula C10H13F3N4 and a molecular weight of 246.24 g/mol. Its IUPAC name is 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane
PubChem CID107589799
Molecular FormulaC10H13F3N4
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCN(c2cncnc2)C1
InChIInChI=1S/C10H13F3N4/c11-10(12,13)8-3-14-1-2-17(6-8)9-4-15-7-16-5-9/h4-5,7-8,14H,1-3,6H2
InChIKeyZIQPYYZEQZQTJA-UHFFFAOYSA-N
XLogP1.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371881
5-piperazin-1-ylpyrimidine;hydrochloride
CID 69201469
2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol
CID 84729581
1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371862
1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372145
1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;dihydrochloride
CID 154825593
2-(azetidin-3-yl)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine
CID 162745525
3-cyclohexyl-1-pyrimidin-5-yl-1,4-diazepane
CID 107590166
5-[(2S)-2-ethenylpiperazin-1-yl]pyrimidine
CID 145108952
1-[4-(azetidin-3-yl)phenyl]-3-(trifluoromethyl)pyrrolidine
CID 162746143
1-(2,2-dimethylcyclopropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371999
1-(cyclobutylmethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371914

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane (CID 107589799) is 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCN(c2cncnc2)C1.
What is the InChIKey of 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is ZIQPYYZEQZQTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4/c11-10(12,13)8-3-14-1-2-17(6-8)9-4-15-7-16-5-9/h4-5,7-8,14H,1-3,6H2.
What are the key properties of 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane?
1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 246.24 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 107589799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).