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

C11H12FN5OS — CID 80893871

IUPAC2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNc1ncc(F)c(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C11H12FN5OS/c1-2-4-13-10-15-6-7(12)9(17-10)19-11-14-5-3-8(18)16-11/h3,5-6H,2,4H2,1H3,(H,13,15,17)(H,14,16,18)
InChIKeyRTZNXXLAJPDMIQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.67
Rot. Bonds5

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

2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 80893871) has the molecular formula C11H12FN5OS and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID80893871
Molecular FormulaC11H12FN5OS
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNc1ncc(F)c(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C11H12FN5OS/c1-2-4-13-10-15-6-7(12)9(17-10)19-11-14-5-3-8(18)16-11/h3,5-6H,2,4H2,1H3,(H,13,15,17)(H,14,16,18)
InChIKeyRTZNXXLAJPDMIQ-UHFFFAOYSA-N
XLogP1.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.67
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-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 80893871) is 2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is CCCNc1ncc(F)c(Sc2nccc(=O)[nH]2)n1.
What is the InChIKey of 2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is RTZNXXLAJPDMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5OS/c1-2-4-13-10-15-6-7(12)9(17-10)19-11-14-5-3-8(18)16-11/h3,5-6H,2,4H2,1H3,(H,13,15,17)(H,14,16,18).
What are the key properties of 2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 281.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 80893871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).