4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine

C12H9FN4OS — CID 80893524

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C12H9FN4OS/c1-14-11-15-6-7(13)10(17-11)19-12-16-8-4-2-3-5-9(8)18-12/h2-6H,1H3,(H,14,15,17)
InChIKeyIFGAXXCPPDPZDY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.95
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine

4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine (PubChem CID 80893524) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine
PubChem CID80893524
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C12H9FN4OS/c1-14-11-15-6-7(13)10(17-11)19-12-16-8-4-2-3-5-9(8)18-12/h2-6H,1H3,(H,14,15,17)
InChIKeyIFGAXXCPPDPZDY-UHFFFAOYSA-N
XLogP2.95
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine (CID 80893524) is 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine is CNc1ncc(F)c(Sc2nc3ccccc3o2)n1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is IFGAXXCPPDPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c1-14-11-15-6-7(13)10(17-11)19-12-16-8-4-2-3-5-9(8)18-12/h2-6H,1H3,(H,14,15,17).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine?
4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80893524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).