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

C21H25FN4O — CID 57497030

IUPAC(6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCc1ccccc1Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIInChI=1S/C21H25FN4O/c1-13-8-6-7-9-17(13)24-14-10-11-16(22)15(12-14)21(4)20(2,3)18(27)26(5)19(23)25-21/h6-12,24H,1-5H3,(H2,23,25)/t21-/m1/s1
InChIKeyGXCLPFZAFXBEHC-OAQYLSRUSA-N
MW368.46 g/mol
LogP3.91
Rot. Bonds3

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

(6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 57497030) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID57497030
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name(6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCc1ccccc1Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIInChI=1S/C21H25FN4O/c1-13-8-6-7-9-17(13)24-14-10-11-16(22)15(12-14)21(4)20(2,3)18(27)26(5)19(23)25-21/h6-12,24H,1-5H3,(H2,23,25)/t21-/m1/s1
InChIKeyGXCLPFZAFXBEHC-OAQYLSRUSA-N
XLogP3.91
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 57497030) is (6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is Cc1ccccc1Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1.
What is the InChIKey of (6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is GXCLPFZAFXBEHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-13-8-6-7-9-17(13)24-14-10-11-16(22)15(12-14)21(4)20(2,3)18(27)26(5)19(23)25-21/h6-12,24H,1-5H3,(H2,23,25)/t21-/m1/s1.
What are the key properties of (6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[2-fluoro-5-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 368.46 g/mol, XLogP of 3.91, 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-(2-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 57497030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).