6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine

C12H18F3N3S — CID 106775023

IUPAC6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCSc1cc(NCCC)nc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N3S/c1-3-5-7-19-10-8-9(16-6-4-2)17-11(18-10)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyAWJUUOUYGDDJED-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.21
Rot. Bonds7

About 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine

6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106775023) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106775023
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC Name6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCSc1cc(NCCC)nc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N3S/c1-3-5-7-19-10-8-9(16-6-4-2)17-11(18-10)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyAWJUUOUYGDDJED-UHFFFAOYSA-N
XLogP4.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.21
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-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106775023) is 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine is CCCCSc1cc(NCCC)nc(C(F)(F)F)n1.
What is the InChIKey of 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is AWJUUOUYGDDJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-3-5-7-19-10-8-9(16-6-4-2)17-11(18-10)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 293.36 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106775023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).