5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one

C27H24FN3O2 — CID 160989743

IUPAC5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCc1cccc(F)c1Oc1nc(C[C@H]2CCc3ccccc32)cc(-c2ccc(=O)n(C)c2)n1
InChIInChI=1S/C27H24FN3O2/c1-17-6-5-9-23(28)26(17)33-27-29-21(14-19-11-10-18-7-3-4-8-22(18)19)15-24(30-27)20-12-13-25(32)31(2)16-20/h3-9,12-13,15-16,19H,10-11,14H2,1-2H3/t19-/m1/s1
InChIKeyTULQQZCADBLNBE-LJQANCHMSA-N
MW441.51 g/mol
LogP5.35
Rot. Bonds5

About 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one

5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one (PubChem CID 160989743) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
PubChem CID160989743
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCc1cccc(F)c1Oc1nc(C[C@H]2CCc3ccccc32)cc(-c2ccc(=O)n(C)c2)n1
InChIInChI=1S/C27H24FN3O2/c1-17-6-5-9-23(28)26(17)33-27-29-21(14-19-11-10-18-7-3-4-8-22(18)19)15-24(30-27)20-12-13-25(32)31(2)16-20/h3-9,12-13,15-16,19H,10-11,14H2,1-2H3/t19-/m1/s1
InChIKeyTULQQZCADBLNBE-LJQANCHMSA-N
XLogP5.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one (CID 160989743) is 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one is Cc1cccc(F)c1Oc1nc(C[C@H]2CCc3ccccc32)cc(-c2ccc(=O)n(C)c2)n1.
What is the InChIKey of 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is TULQQZCADBLNBE-LJQANCHMSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-17-6-5-9-23(28)26(17)33-27-29-21(14-19-11-10-18-7-3-4-8-22(18)19)15-24(30-27)20-12-13-25(32)31(2)16-20/h3-9,12-13,15-16,19H,10-11,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one?
5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 441.51 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 160989743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).