2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

C9H8FN5OS — CID 80893629

IUPAC2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCNc1ncc(F)c(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C9H8FN5OS/c1-11-8-13-4-5(10)7(15-8)17-9-12-3-2-6(16)14-9/h2-4H,1H3,(H,11,13,15)(H,12,14,16)
InChIKeyUEHKQGHUSFTDCP-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.89
Rot. Bonds3

About 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 80893629) has the molecular formula C9H8FN5OS and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID80893629
Molecular FormulaC9H8FN5OS
Molecular Weight253.26 g/mol
Exact Mass253.04
IUPAC Name2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCNc1ncc(F)c(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C9H8FN5OS/c1-11-8-13-4-5(10)7(15-8)17-9-12-3-2-6(16)14-9/h2-4H,1H3,(H,11,13,15)(H,12,14,16)
InChIKeyUEHKQGHUSFTDCP-UHFFFAOYSA-N
XLogP0.89
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 80893629) is 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is CNc1ncc(F)c(Sc2nccc(=O)[nH]2)n1.
What is the InChIKey of 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UEHKQGHUSFTDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5OS/c1-11-8-13-4-5(10)7(15-8)17-9-12-3-2-6(16)14-9/h2-4H,1H3,(H,11,13,15)(H,12,14,16).
What are the key properties of 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 253.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 80893629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).