1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

C₂₂H₂₁F₃N₆O₂ — CID 146688567

About 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (PubChem CID 146688567) has the molecular formula C₂₂H₂₁F₃N₆O₂ and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
• PubChem CID: 146688567
• Molecular Formula: C₂₂H₂₁F₃N₆O₂
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.17
• IUPAC Name: 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ncc(C(F)(F)F)c(OC)n2)ncc1C
• InChI: InChI=1S/C22H21F3N6O2/c1-5-15(32)9-14-8-12(2)6-7-17(14)28-18-13(3)10-26-20(29-18)31-21-27-11-16(22(23,24)25)19(30-21)33-4/h5-8,10-11H,1,9H2,2-4H3,(H2,26,27,28,29,30,31)
• InChIKey: PYQHXQABXJDSKE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (CID 146688567) is 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ncc(C(F)(F)F)c(OC)n2)ncc1C.

What is the InChIKey of 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The InChIKey is PYQHXQABXJDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-5-15(32)9-14-8-12(2)6-7-17(14)28-18-13(3)10-26-20(29-18)31-21-27-11-16(22(23,24)25)19(30-21)33-4/h5-8,10-11H,1,9H2,2-4H3,(H2,26,27,28,29,30,31).

What are the key properties of 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one has a molecular weight of 458.44 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 146688567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146688567 — identifiers, structure, computed properties (public domain)

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