5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine

C11H15F3N4OS2 — CID 170357315

IUPAC5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
SMILESC=Nc1cnc(SCCC(F)(F)F)nc1NCCS(C)=O
InChIInChI=1S/C11H15F3N4OS2/c1-15-8-7-17-10(20-5-3-11(12,13)14)18-9(8)16-4-6-21(2)19/h7H,1,3-6H2,2H3,(H,16,17,18)
InChIKeyFXSQVYOLXVKCOI-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.64
Rot. Bonds8

About 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine

5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine (PubChem CID 170357315) has the molecular formula C11H15F3N4OS2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
PubChem CID170357315
Molecular FormulaC11H15F3N4OS2
Molecular Weight340.40 g/mol
Exact Mass340.06
IUPAC Name5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
SMILESC=Nc1cnc(SCCC(F)(F)F)nc1NCCS(C)=O
InChIInChI=1S/C11H15F3N4OS2/c1-15-8-7-17-10(20-5-3-11(12,13)14)18-9(8)16-4-6-21(2)19/h7H,1,3-6H2,2H3,(H,16,17,18)
InChIKeyFXSQVYOLXVKCOI-UHFFFAOYSA-N
XLogP2.64
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine (CID 170357315) is 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine is C=Nc1cnc(SCCC(F)(F)F)nc1NCCS(C)=O.
What is the InChIKey of 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The InChIKey is FXSQVYOLXVKCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS2/c1-15-8-7-17-10(20-5-3-11(12,13)14)18-9(8)16-4-6-21(2)19/h7H,1,3-6H2,2H3,(H,16,17,18).
What are the key properties of 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine has a molecular weight of 340.40 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 170357315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).