3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline

C13H11FN4S — CID 43303479

IUPAC3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cn3cccnc3n2)c(F)c1
InChIInChI=1S/C13H11FN4S/c14-11-6-9(15)2-3-12(11)19-8-10-7-18-5-1-4-16-13(18)17-10/h1-7H,8,15H2
InChIKeyDUEYHOAHNUWWMZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.74
Rot. Bonds3

About 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline

3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline (PubChem CID 43303479) has the molecular formula C13H11FN4S and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline
PubChem CID43303479
Molecular FormulaC13H11FN4S
Molecular Weight274.32 g/mol
Exact Mass274.07
IUPAC Name3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cn3cccnc3n2)c(F)c1
InChIInChI=1S/C13H11FN4S/c14-11-6-9(15)2-3-12(11)19-8-10-7-18-5-1-4-16-13(18)17-10/h1-7H,8,15H2
InChIKeyDUEYHOAHNUWWMZ-UHFFFAOYSA-N
XLogP2.74
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline (CID 43303479) is 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline is Nc1ccc(SCc2cn3cccnc3n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline?
The InChIKey is DUEYHOAHNUWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4S/c14-11-6-9(15)2-3-12(11)19-8-10-7-18-5-1-4-16-13(18)17-10/h1-7H,8,15H2.
What are the key properties of 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline?
3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline has a molecular weight of 274.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43303479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).