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

C11H15F3N4S2 — CID 155107416

IUPAC5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
SMILESC=Nc1cnc(SCCC(F)(F)F)nc1NCCSC
InChIInChI=1S/C11H15F3N4S2/c1-15-8-7-17-10(20-5-3-11(12,13)14)18-9(8)16-4-6-19-2/h7H,1,3-6H2,2H3,(H,16,17,18)
InChIKeyVMQMPCDSIVFGFB-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.63
Rot. Bonds8

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

5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine (PubChem CID 155107416) has the molecular formula C11H15F3N4S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
PubChem CID155107416
Molecular FormulaC11H15F3N4S2
Molecular Weight324.40 g/mol
Exact Mass324.07
IUPAC Name5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
SMILESC=Nc1cnc(SCCC(F)(F)F)nc1NCCSC
InChIInChI=1S/C11H15F3N4S2/c1-15-8-7-17-10(20-5-3-11(12,13)14)18-9(8)16-4-6-19-2/h7H,1,3-6H2,2H3,(H,16,17,18)
InChIKeyVMQMPCDSIVFGFB-UHFFFAOYSA-N
XLogP3.63
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine (CID 155107416) is 5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine is C=Nc1cnc(SCCC(F)(F)F)nc1NCCSC.
What is the InChIKey of 5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
The InChIKey is VMQMPCDSIVFGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S2/c1-15-8-7-17-10(20-5-3-11(12,13)14)18-9(8)16-4-6-19-2/h7H,1,3-6H2,2H3,(H,16,17,18).
What are the key properties of 5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine?
5-(methylideneamino)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine has a molecular weight of 324.40 g/mol, XLogP of 3.63, 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-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 155107416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).