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

C23H29FN4O — CID 57497013

IUPAC(6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCc1cc(C)c(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)cc1C
InChIInChI=1S/C23H29FN4O/c1-13-10-15(3)19(11-14(13)2)26-16-8-9-18(24)17(12-16)23(6)22(4,5)20(29)28(7)21(25)27-23/h8-12,26H,1-7H3,(H2,25,27)/t23-/m1/s1
InChIKeyLNAZJCKMTGULEM-HSZRJFAPSA-N
MW396.51 g/mol
LogP4.52
Rot. Bonds3

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

(6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 57497013) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID57497013
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name(6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCc1cc(C)c(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)cc1C
InChIInChI=1S/C23H29FN4O/c1-13-10-15(3)19(11-14(13)2)26-16-8-9-18(24)17(12-16)23(6)22(4,5)20(29)28(7)21(25)27-23/h8-12,26H,1-7H3,(H2,25,27)/t23-/m1/s1
InChIKeyLNAZJCKMTGULEM-HSZRJFAPSA-N
XLogP4.52
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.52
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-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 57497013) is (6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is Cc1cc(C)c(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)cc1C.
What is the InChIKey of (6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is LNAZJCKMTGULEM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-13-10-15(3)19(11-14(13)2)26-16-8-9-18(24)17(12-16)23(6)22(4,5)20(29)28(7)21(25)27-23/h8-12,26H,1-7H3,(H2,25,27)/t23-/m1/s1.
What are the key properties of (6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.52, 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-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 57497013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).