4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one

C10H13F3N6O — CID 114567345

IUPAC4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESNNc1nc(N2CCCNC(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N6O/c11-10(12,13)6-4-7(17-9(16-6)18-14)19-3-1-2-15-8(20)5-19/h4H,1-3,5,14H2,(H,15,20)(H,16,17,18)
InChIKeyKIKLMUWCBDWIMF-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.11
Rot. Bonds2

About 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one

4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one (PubChem CID 114567345) has the molecular formula C10H13F3N6O and a molecular weight of 290.25 g/mol. Its IUPAC name is 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
PubChem CID114567345
Molecular FormulaC10H13F3N6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESNNc1nc(N2CCCNC(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N6O/c11-10(12,13)6-4-7(17-9(16-6)18-14)19-3-1-2-15-8(20)5-19/h4H,1-3,5,14H2,(H,15,20)(H,16,17,18)
InChIKeyKIKLMUWCBDWIMF-UHFFFAOYSA-N
XLogP0.11
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-2,6-dione
CID 114565375
1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 102887824
4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80931065
[4-(2,6-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 114567450
[4-(3-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 102972022
2-[4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 114566945
2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875826
4-(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one
CID 80931369
4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 80959348
1-[1-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol
CID 106839962
4-(6-amino-2-pyridinyl)-1,4-diazepan-2-one
CID 80651918
4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one
CID 80842304

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one (CID 114567345) is 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one is NNc1nc(N2CCCNC(=O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The InChIKey is KIKLMUWCBDWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6O/c11-10(12,13)6-4-7(17-9(16-6)18-14)19-3-1-2-15-8(20)5-19/h4H,1-3,5,14H2,(H,15,20)(H,16,17,18).
What are the key properties of 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one has a molecular weight of 290.25 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 114567345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).