4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine

C13H15FN6S — CID 80872852

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Sc2nnc(C3CC3)n2C2CC2)n1
InChIInChI=1S/C13H15FN6S/c1-15-12-16-6-9(14)11(17-12)21-13-19-18-10(7-2-3-7)20(13)8-4-5-8/h6-8H,2-5H2,1H3,(H,15,16,17)
InChIKeyBIQMEERQLFOZFF-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.61
Rot. Bonds5

About 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine (PubChem CID 80872852) has the molecular formula C13H15FN6S and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
PubChem CID80872852
Molecular FormulaC13H15FN6S
Molecular Weight306.37 g/mol
Exact Mass306.11
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Sc2nnc(C3CC3)n2C2CC2)n1
InChIInChI=1S/C13H15FN6S/c1-15-12-16-6-9(14)11(17-12)21-13-19-18-10(7-2-3-7)20(13)8-4-5-8/h6-8H,2-5H2,1H3,(H,15,16,17)
InChIKeyBIQMEERQLFOZFF-UHFFFAOYSA-N
XLogP2.61
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine (CID 80872852) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine is CNc1ncc(F)c(Sc2nnc(C3CC3)n2C2CC2)n1.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is BIQMEERQLFOZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN6S/c1-15-12-16-6-9(14)11(17-12)21-13-19-18-10(7-2-3-7)20(13)8-4-5-8/h6-8H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine has a molecular weight of 306.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80872852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).