1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone

C17H15FN2OS — CID 58300368

IUPAC1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone
SMILESCSc1ccc(Cc2c(C(C)=O)cc3ccncn23)c(F)c1
InChIInChI=1S/C17H15FN2OS/c1-11(21)15-8-13-5-6-19-10-20(13)17(15)7-12-3-4-14(22-2)9-16(12)18/h3-6,8-10H,7H2,1-2H3
InChIKeyHEQFOOPIIUMPAD-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.99
Rot. Bonds4

About 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone

1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone (PubChem CID 58300368) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone
PubChem CID58300368
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC Name1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone
SMILESCSc1ccc(Cc2c(C(C)=O)cc3ccncn23)c(F)c1
InChIInChI=1S/C17H15FN2OS/c1-11(21)15-8-13-5-6-19-10-20(13)17(15)7-12-3-4-14(22-2)9-16(12)18/h3-6,8-10H,7H2,1-2H3
InChIKeyHEQFOOPIIUMPAD-UHFFFAOYSA-N
XLogP3.99
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone (CID 58300368) is 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone is CSc1ccc(Cc2c(C(C)=O)cc3ccncn23)c(F)c1.
What is the InChIKey of 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone?
The InChIKey is HEQFOOPIIUMPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-11(21)15-8-13-5-6-19-10-20(13)17(15)7-12-3-4-14(22-2)9-16(12)18/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone?
1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(2-fluoro-4-methylsulfanylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 58300368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).