6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine

C9H14F3N5O2S — CID 106775579

IUPAC6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)CCCNc1cc(NN)nc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N5O2S/c1-20(18,19)4-2-3-14-6-5-7(17-13)16-8(15-6)9(10,11)12/h5H,2-4,13H2,1H3,(H2,14,15,16,17)
InChIKeyOHTOCCUSCMAWIA-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.63
Rot. Bonds6

About 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine

6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106775579) has the molecular formula C9H14F3N5O2S and a molecular weight of 313.31 g/mol. Its IUPAC name is 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106775579
Molecular FormulaC9H14F3N5O2S
Molecular Weight313.31 g/mol
Exact Mass313.08
IUPAC Name6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)CCCNc1cc(NN)nc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N5O2S/c1-20(18,19)4-2-3-14-6-5-7(17-13)16-8(15-6)9(10,11)12/h5H,2-4,13H2,1H3,(H2,14,15,16,17)
InChIKeyOHTOCCUSCMAWIA-UHFFFAOYSA-N
XLogP0.63
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106775579) is 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine is CS(=O)(=O)CCCNc1cc(NN)nc(C(F)(F)F)n1.
What is the InChIKey of 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is OHTOCCUSCMAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O2S/c1-20(18,19)4-2-3-14-6-5-7(17-13)16-8(15-6)9(10,11)12/h5H,2-4,13H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 313.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydrazinyl-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106775579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).