(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C24H29FN4O — CID 57497076

IUPAC(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC[C@@H]3C[C@H]3c3ccccc3)ccc2F)N=C1N
InChIInChI=1S/C24H29FN4O/c1-23(2)21(30)29(4)22(26)28-24(23,3)19-13-17(10-11-20(19)25)27-14-16-12-18(16)15-8-6-5-7-9-15/h5-11,13,16,18,27H,12,14H2,1-4H3,(H2,26,28)/t16-,18-,24+/m0/s1
InChIKeyVIQGASGBCIFCNK-READRUSDSA-N
MW408.52 g/mol
LogP4.07
Rot. Bonds5

About (6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 57497076) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID57497076
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC[C@@H]3C[C@H]3c3ccccc3)ccc2F)N=C1N
InChIInChI=1S/C24H29FN4O/c1-23(2)21(30)29(4)22(26)28-24(23,3)19-13-17(10-11-20(19)25)27-14-16-12-18(16)15-8-6-5-7-9-15/h5-11,13,16,18,27H,12,14H2,1-4H3,(H2,26,28)/t16-,18-,24+/m0/s1
InChIKeyVIQGASGBCIFCNK-READRUSDSA-N
XLogP4.07
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.07
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-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 57497076) is (6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NC[C@@H]3C[C@H]3c3ccccc3)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is VIQGASGBCIFCNK-READRUSDSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-23(2)21(30)29(4)22(26)28-24(23,3)19-13-17(10-11-20(19)25)27-14-16-12-18(16)15-8-6-5-7-9-15/h5-11,13,16,18,27H,12,14H2,1-4H3,(H2,26,28)/t16-,18-,24+/m0/s1.
What are the key properties of (6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 408.52 g/mol, XLogP of 4.07, 5 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-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 57497076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).