2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone

C12H10F2N4OS — CID 2466883

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone
SMILESNc1cc(N)nc(SCC(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C12H10F2N4OS/c13-6-1-2-8(14)7(3-6)9(19)5-20-12-17-10(15)4-11(16)18-12/h1-4H,5H2,(H4,15,16,17,18)
InChIKeyQPBJYVUYCGKNIB-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.89
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone (PubChem CID 2466883) has the molecular formula C12H10F2N4OS and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone
PubChem CID2466883
Molecular FormulaC12H10F2N4OS
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone
SMILESNc1cc(N)nc(SCC(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C12H10F2N4OS/c13-6-1-2-8(14)7(3-6)9(19)5-20-12-17-10(15)4-11(16)18-12/h1-4H,5H2,(H4,15,16,17,18)
InChIKeyQPBJYVUYCGKNIB-UHFFFAOYSA-N
XLogP1.89
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone (CID 2466883) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone is Nc1cc(N)nc(SCC(=O)c2cc(F)ccc2F)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone?
The InChIKey is QPBJYVUYCGKNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4OS/c13-6-1-2-8(14)7(3-6)9(19)5-20-12-17-10(15)4-11(16)18-12/h1-4H,5H2,(H4,15,16,17,18).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone has a molecular weight of 296.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 2466883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).