4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine

C13H11FN4OS — CID 80893119

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C13H11FN4OS/c1-2-15-12-16-7-8(14)11(18-12)20-13-17-9-5-3-4-6-10(9)19-13/h3-7H,2H2,1H3,(H,15,16,18)
InChIKeyMLSHSZWUVAQPJU-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.34
Rot. Bonds4

About 4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine

4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine (PubChem CID 80893119) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
PubChem CID80893119
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C13H11FN4OS/c1-2-15-12-16-7-8(14)11(18-12)20-13-17-9-5-3-4-6-10(9)19-13/h3-7H,2H2,1H3,(H,15,16,18)
InChIKeyMLSHSZWUVAQPJU-UHFFFAOYSA-N
XLogP3.34
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.34
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)-N-ethyl-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine (CID 80893119) is 4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine is CCNc1ncc(F)c(Sc2nc3ccccc3o2)n1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine?
The InChIKey is MLSHSZWUVAQPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c1-2-15-12-16-7-8(14)11(18-12)20-13-17-9-5-3-4-6-10(9)19-13/h3-7H,2H2,1H3,(H,15,16,18).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine?
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine has a molecular weight of 290.32 g/mol, XLogP of 3.34, 4 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)-N-ethyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80893119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).