2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

C9H7F3N6OS — CID 106776521

IUPAC2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESNNc1cc(Sc2nccc(=O)[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N6OS/c10-9(11,12)7-15-4(18-13)3-6(17-7)20-8-14-2-1-5(19)16-8/h1-3H,13H2,(H,14,16,19)(H,15,17,18)
InChIKeyVWJJHTCWVZQYQK-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.02
Rot. Bonds3

About 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 106776521) has the molecular formula C9H7F3N6OS and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID106776521
Molecular FormulaC9H7F3N6OS
Molecular Weight304.26 g/mol
Exact Mass304.04
IUPAC Name2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESNNc1cc(Sc2nccc(=O)[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N6OS/c10-9(11,12)7-15-4(18-13)3-6(17-7)20-8-14-2-1-5(19)16-8/h1-3H,13H2,(H,14,16,19)(H,15,17,18)
InChIKeyVWJJHTCWVZQYQK-UHFFFAOYSA-N
XLogP1.02
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 106776521) is 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is NNc1cc(Sc2nccc(=O)[nH]2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is VWJJHTCWVZQYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N6OS/c10-9(11,12)7-15-4(18-13)3-6(17-7)20-8-14-2-1-5(19)16-8/h1-3H,13H2,(H,14,16,19)(H,15,17,18).
What are the key properties of 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 304.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 106776521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).