4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine

C9H14FN3S — CID 80884230

IUPAC4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine
SMILESCCCCSc1nc(NC)ncc1F
InChIInChI=1S/C9H14FN3S/c1-3-4-5-14-8-7(10)6-12-9(11-2)13-8/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyDRENULNYOLIOCQ-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.55
Rot. Bonds5

About 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine

4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine (PubChem CID 80884230) has the molecular formula C9H14FN3S and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine
PubChem CID80884230
Molecular FormulaC9H14FN3S
Molecular Weight215.30 g/mol
Exact Mass215.09
IUPAC Name4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine
SMILESCCCCSc1nc(NC)ncc1F
InChIInChI=1S/C9H14FN3S/c1-3-4-5-14-8-7(10)6-12-9(11-2)13-8/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyDRENULNYOLIOCQ-UHFFFAOYSA-N
XLogP2.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine (CID 80884230) is 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine is CCCCSc1nc(NC)ncc1F.
What is the InChIKey of 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is DRENULNYOLIOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3S/c1-3-4-5-14-8-7(10)6-12-9(11-2)13-8/h6H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine?
4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine has a molecular weight of 215.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80884230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).