2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

C8H4ClFN4OS — CID 79076415

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2nc(Cl)ncc2F)[nH]1
InChIInChI=1S/C8H4ClFN4OS/c9-7-12-3-4(10)6(14-7)16-8-11-2-1-5(15)13-8/h1-3H,(H,11,13,15)
InChIKeyJFRVYCHMXHZNCO-UHFFFAOYSA-N
MW258.67 g/mol
LogP1.50
Rot. Bonds2

About 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 79076415) has the molecular formula C8H4ClFN4OS and a molecular weight of 258.67 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID79076415
Molecular FormulaC8H4ClFN4OS
Molecular Weight258.67 g/mol
Exact Mass257.98
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2nc(Cl)ncc2F)[nH]1
InChIInChI=1S/C8H4ClFN4OS/c9-7-12-3-4(10)6(14-7)16-8-11-2-1-5(15)13-8/h1-3H,(H,11,13,15)
InChIKeyJFRVYCHMXHZNCO-UHFFFAOYSA-N
XLogP1.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 79076415) is 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is O=c1ccnc(Sc2nc(Cl)ncc2F)[nH]1.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is JFRVYCHMXHZNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN4OS/c9-7-12-3-4(10)6(14-7)16-8-11-2-1-5(15)13-8/h1-3H,(H,11,13,15).
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 258.67 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 79076415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).