(6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C20H22F2N4O — CID 57497057

About (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 57497057) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
• PubChem CID: 57497057
• Molecular Formula: C20H22F2N4O
• Molecular Weight: 372.42 g/mol
• Exact Mass: 372.18
• IUPAC Name: (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
• SMILES: CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cccc(F)c3)ccc2F)N=C1N
• InChI: InChI=1S/C20H22F2N4O/c1-19(2)17(27)26(4)18(23)25-20(19,3)15-11-14(8-9-16(15)22)24-13-7-5-6-12(21)10-13/h5-11,24H,1-4H3,(H2,23,25)/t20-/m1/s1
• InChIKey: YMDHMMBXPXFSRG-HXUWFJFHSA-N
• XLogP: 3.74
• TPSA: 70.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.42
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?

The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 57497057) is (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?

The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cccc(F)c3)ccc2F)N=C1N.

What is the InChIKey of (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?

The InChIKey is YMDHMMBXPXFSRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-19(2)17(27)26(4)18(23)25-20(19,3)15-11-14(8-9-16(15)22)24-13-7-5-6-12(21)10-13/h5-11,24H,1-4H3,(H2,23,25)/t20-/m1/s1.

What are the key properties of (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?

(6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 372.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 57497057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).