(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C20H21F3N4O — CID 57497039

IUPAC(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(F)cc3F)ccc2F)N=C1N
InChIInChI=1S/C20H21F3N4O/c1-19(2)17(28)27(4)18(24)26-20(19,3)13-10-12(6-7-14(13)22)25-16-8-5-11(21)9-15(16)23/h5-10,25H,1-4H3,(H2,24,26)/t20-/m1/s1
InChIKeyHBFJTOFTEIPIJR-HXUWFJFHSA-N
MW390.41 g/mol
LogP3.88
Rot. Bonds3

About (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 57497039) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID57497039
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(F)cc3F)ccc2F)N=C1N
InChIInChI=1S/C20H21F3N4O/c1-19(2)17(28)27(4)18(24)26-20(19,3)13-10-12(6-7-14(13)22)25-16-8-5-11(21)9-15(16)23/h5-10,25H,1-4H3,(H2,24,26)/t20-/m1/s1
InChIKeyHBFJTOFTEIPIJR-HXUWFJFHSA-N
XLogP3.88
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 57497039) is (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(F)cc3F)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is HBFJTOFTEIPIJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-19(2)17(28)27(4)18(24)26-20(19,3)13-10-12(6-7-14(13)22)25-16-8-5-11(21)9-15(16)23/h5-10,25H,1-4H3,(H2,24,26)/t20-/m1/s1.
What are the key properties of (6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 390.41 g/mol, XLogP of 3.88, 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-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 57497039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).