6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine

C7H6ClF3N4O2S — CID 141433925

IUPAC6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
SMILESNc1nc(SCCC(F)(F)F)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClF3N4O2S/c8-4-3(15(16)17)5(12)14-6(13-4)18-2-1-7(9,10)11/h1-2H2,(H2,12,13,14)
InChIKeyBUXIPOBVQJOCDX-UHFFFAOYSA-N
MW302.67 g/mol
LogP2.66
Rot. Bonds4

About 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine

6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine (PubChem CID 141433925) has the molecular formula C7H6ClF3N4O2S and a molecular weight of 302.67 g/mol. Its IUPAC name is 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
PubChem CID141433925
Molecular FormulaC7H6ClF3N4O2S
Molecular Weight302.67 g/mol
Exact Mass301.99
IUPAC Name6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
SMILESNc1nc(SCCC(F)(F)F)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClF3N4O2S/c8-4-3(15(16)17)5(12)14-6(13-4)18-2-1-7(9,10)11/h1-2H2,(H2,12,13,14)
InChIKeyBUXIPOBVQJOCDX-UHFFFAOYSA-N
XLogP2.66
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine (CID 141433925) is 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine is Nc1nc(SCCC(F)(F)F)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The InChIKey is BUXIPOBVQJOCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N4O2S/c8-4-3(15(16)17)5(12)14-6(13-4)18-2-1-7(9,10)11/h1-2H2,(H2,12,13,14).
What are the key properties of 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine has a molecular weight of 302.67 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 141433925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).