1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone

C16H16FN3O — CID 90305331

IUPAC1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
SMILESCC(=O)c1cc2c(cc1F)CCC(Nc1ncccn1)C2
InChIInChI=1S/C16H16FN3O/c1-10(21)14-8-12-7-13(4-3-11(12)9-15(14)17)20-16-18-5-2-6-19-16/h2,5-6,8-9,13H,3-4,7H2,1H3,(H,18,19,20)
InChIKeyPHVCOKDJLDEKHZ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.79
Rot. Bonds3

About 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone

1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone (PubChem CID 90305331) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
PubChem CID90305331
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
SMILESCC(=O)c1cc2c(cc1F)CCC(Nc1ncccn1)C2
InChIInChI=1S/C16H16FN3O/c1-10(21)14-8-12-7-13(4-3-11(12)9-15(14)17)20-16-18-5-2-6-19-16/h2,5-6,8-9,13H,3-4,7H2,1H3,(H,18,19,20)
InChIKeyPHVCOKDJLDEKHZ-UHFFFAOYSA-N
XLogP2.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone?
The IUPAC name of 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone (CID 90305331) is 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone is CC(=O)c1cc2c(cc1F)CCC(Nc1ncccn1)C2.
What is the InChIKey of 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone?
The InChIKey is PHVCOKDJLDEKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-10(21)14-8-12-7-13(4-3-11(12)9-15(14)17)20-16-18-5-2-6-19-16/h2,5-6,8-9,13H,3-4,7H2,1H3,(H,18,19,20).
What are the key properties of 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone?
1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone has a molecular weight of 285.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 90305331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).