6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine

C9H12F3N3S — CID 115514197

IUPAC6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine
SMILESCc1cc(N)nc(SCCCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-6-5-7(13)15-8(14-6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15)
InChIKeyPZPCDEUKYCSUTB-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.80
Rot. Bonds4

About 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine

6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine (PubChem CID 115514197) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine
PubChem CID115514197
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine
SMILESCc1cc(N)nc(SCCCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-6-5-7(13)15-8(14-6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15)
InChIKeyPZPCDEUKYCSUTB-UHFFFAOYSA-N
XLogP2.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine (CID 115514197) is 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine is Cc1cc(N)nc(SCCCC(F)(F)F)n1.
What is the InChIKey of 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine?
The InChIKey is PZPCDEUKYCSUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-6-5-7(13)15-8(14-6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15).
What are the key properties of 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine?
6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine has a molecular weight of 251.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4,4,4-trifluorobutylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 115514197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).