4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one

C₂₄H₂₈F₃N₇O — CID 138554923

About 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one

4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one (PubChem CID 138554923) has the molecular formula C₂₄H₂₈F₃N₇O and a molecular weight of 487.53 g/mol. Its IUPAC name is 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
• PubChem CID: 138554923
• Molecular Formula: C₂₄H₂₈F₃N₇O
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.23
• IUPAC Name: 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
• SMILES: CC(C)C1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC1(C)C
• InChI: InChI=1S/C24H28F3N7O/c1-14(2)20-23(4,5)32-22(35)34(20)19-10-11-28-21(31-19)30-15(3)18-12-33(13-29-18)17-8-6-16(7-9-17)24(25,26)27/h6-15,20H,1-5H3,(H,32,35)(H,28,30,31)/t15-,20?/m0/s1
• InChIKey: MXFQZHAGPHDQJL-OOJLDXBWSA-N
• XLogP: 5.19
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one?

The IUPAC name of 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one (CID 138554923) is 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one.

What is the SMILES notation for 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one?

The canonical SMILES for 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one is CC(C)C1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC1(C)C.

What is the InChIKey of 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one?

The InChIKey is MXFQZHAGPHDQJL-OOJLDXBWSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-14(2)20-23(4,5)32-22(35)34(20)19-10-11-28-21(31-19)30-15(3)18-12-33(13-29-18)17-8-6-16(7-9-17)24(25,26)27/h6-15,20H,1-5H3,(H,32,35)(H,28,30,31)/t15-,20?/m0/s1.

What are the key properties of 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one?

4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one has a molecular weight of 487.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one is sourced from PubChem (CID 138554923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138554923 — identifiers, structure, computed properties (public domain)

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