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

C13H20F3N3S — CID 107765396

IUPAC4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCCSc1cc(C(F)(F)F)nc(NCCC)n1
InChIInChI=1S/C13H20F3N3S/c1-3-5-6-8-20-11-9-10(13(14,15)16)18-12(19-11)17-7-4-2/h9H,3-8H2,1-2H3,(H,17,18,19)
InChIKeySPXNEYVNSBIGEV-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.60
Rot. Bonds8

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

4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 107765396) has the molecular formula C13H20F3N3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID107765396
Molecular FormulaC13H20F3N3S
Molecular Weight307.38 g/mol
Exact Mass307.13
IUPAC Name4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCCSc1cc(C(F)(F)F)nc(NCCC)n1
InChIInChI=1S/C13H20F3N3S/c1-3-5-6-8-20-11-9-10(13(14,15)16)18-12(19-11)17-7-4-2/h9H,3-8H2,1-2H3,(H,17,18,19)
InChIKeySPXNEYVNSBIGEV-UHFFFAOYSA-N
XLogP4.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.60
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 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 107765396) is 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine is CCCCCSc1cc(C(F)(F)F)nc(NCCC)n1.
What is the InChIKey of 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SPXNEYVNSBIGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-3-5-6-8-20-11-9-10(13(14,15)16)18-12(19-11)17-7-4-2/h9H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 307.38 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfanyl-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 107765396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).