4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine

C13H16F3N3OS — CID 58641821

IUPAC4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine
SMILESCc1cc(N2CCOCC2)nc(SCCC(F)=C(F)F)n1
InChIInChI=1S/C13H16F3N3OS/c1-9-8-11(19-3-5-20-6-4-19)18-13(17-9)21-7-2-10(14)12(15)16/h8H,2-7H2,1H3
InChIKeyIDSKPLZIVBCGHI-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.18
Rot. Bonds5

About 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine

4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine (PubChem CID 58641821) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine
PubChem CID58641821
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine
SMILESCc1cc(N2CCOCC2)nc(SCCC(F)=C(F)F)n1
InChIInChI=1S/C13H16F3N3OS/c1-9-8-11(19-3-5-20-6-4-19)18-13(17-9)21-7-2-10(14)12(15)16/h8H,2-7H2,1H3
InChIKeyIDSKPLZIVBCGHI-UHFFFAOYSA-N
XLogP3.18
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine (CID 58641821) is 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine is Cc1cc(N2CCOCC2)nc(SCCC(F)=C(F)F)n1.
What is the InChIKey of 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine?
The InChIKey is IDSKPLZIVBCGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-9-8-11(19-3-5-20-6-4-19)18-13(17-9)21-7-2-10(14)12(15)16/h8H,2-7H2,1H3.
What are the key properties of 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine?
4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine has a molecular weight of 319.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 58641821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).