4-butylsulfanyl-5-fluoropyrimidin-2-amine

C8H12FN3S — CID 80884234

IUPAC4-butylsulfanyl-5-fluoropyrimidin-2-amine
SMILESCCCCSc1nc(N)ncc1F
InChIInChI=1S/C8H12FN3S/c1-2-3-4-13-7-6(9)5-11-8(10)12-7/h5H,2-4H2,1H3,(H2,10,11,12)
InChIKeyFGOLEEATKRGUSB-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.09
Rot. Bonds4

About 4-butylsulfanyl-5-fluoropyrimidin-2-amine

4-butylsulfanyl-5-fluoropyrimidin-2-amine (PubChem CID 80884234) has the molecular formula C8H12FN3S and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-butylsulfanyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-butylsulfanyl-5-fluoropyrimidin-2-amine
PubChem CID80884234
Molecular FormulaC8H12FN3S
Molecular Weight201.27 g/mol
Exact Mass201.07
IUPAC Name4-butylsulfanyl-5-fluoropyrimidin-2-amine
SMILESCCCCSc1nc(N)ncc1F
InChIInChI=1S/C8H12FN3S/c1-2-3-4-13-7-6(9)5-11-8(10)12-7/h5H,2-4H2,1H3,(H2,10,11,12)
InChIKeyFGOLEEATKRGUSB-UHFFFAOYSA-N
XLogP2.09
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.09
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-butylsulfanyl-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-butylsulfanyl-5-fluoropyrimidin-2-amine (CID 80884234) is 4-butylsulfanyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-butylsulfanyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-butylsulfanyl-5-fluoropyrimidin-2-amine is CCCCSc1nc(N)ncc1F.
What is the InChIKey of 4-butylsulfanyl-5-fluoropyrimidin-2-amine?
The InChIKey is FGOLEEATKRGUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3S/c1-2-3-4-13-7-6(9)5-11-8(10)12-7/h5H,2-4H2,1H3,(H2,10,11,12).
What are the key properties of 4-butylsulfanyl-5-fluoropyrimidin-2-amine?
4-butylsulfanyl-5-fluoropyrimidin-2-amine has a molecular weight of 201.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80884234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).