2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one

C13H14FN3OS — CID 63818453

IUPAC2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(N)Cc1ccc(Sc2nccc(=O)[nH]2)c(F)c1
InChIInChI=1S/C13H14FN3OS/c1-8(15)6-9-2-3-11(10(14)7-9)19-13-16-5-4-12(18)17-13/h2-5,7-8H,6,15H2,1H3,(H,16,17,18)
InChIKeyOSESEXPPZGSNRF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.95
Rot. Bonds4

About 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one

2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 63818453) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID63818453
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(N)Cc1ccc(Sc2nccc(=O)[nH]2)c(F)c1
InChIInChI=1S/C13H14FN3OS/c1-8(15)6-9-2-3-11(10(14)7-9)19-13-16-5-4-12(18)17-13/h2-5,7-8H,6,15H2,1H3,(H,16,17,18)
InChIKeyOSESEXPPZGSNRF-UHFFFAOYSA-N
XLogP1.95
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one (CID 63818453) is 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one is CC(N)Cc1ccc(Sc2nccc(=O)[nH]2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is OSESEXPPZGSNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-8(15)6-9-2-3-11(10(14)7-9)19-13-16-5-4-12(18)17-13/h2-5,7-8H,6,15H2,1H3,(H,16,17,18).
What are the key properties of 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 279.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63818453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).