4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine

C11H18FN3S — CID 80887555

IUPAC4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(SC(C)(C)C)n1
InChIInChI=1S/C11H18FN3S/c1-5-6-13-10-14-7-8(12)9(15-10)16-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyJYSHZLRJGQOPAQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.33
Rot. Bonds4

About 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine

4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine (PubChem CID 80887555) has the molecular formula C11H18FN3S and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine
PubChem CID80887555
Molecular FormulaC11H18FN3S
Molecular Weight243.35 g/mol
Exact Mass243.12
IUPAC Name4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(SC(C)(C)C)n1
InChIInChI=1S/C11H18FN3S/c1-5-6-13-10-14-7-8(12)9(15-10)16-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyJYSHZLRJGQOPAQ-UHFFFAOYSA-N
XLogP3.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine?
The IUPAC name of 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine (CID 80887555) is 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine is CCCNc1ncc(F)c(SC(C)(C)C)n1.
What is the InChIKey of 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine?
The InChIKey is JYSHZLRJGQOPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3S/c1-5-6-13-10-14-7-8(12)9(15-10)16-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine?
4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine has a molecular weight of 243.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-5-fluoro-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80887555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).