4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C26H31F3N4O3 — CID 150104147

About 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 150104147) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
• PubChem CID: 150104147
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
• SMILES: CCOCCCOc1ccc(-c2cc(=O)[nH]c(-c3cc(CNCC(C)C)ccc3C(F)(F)F)n2)cn1
• InChI: InChI=1S/C26H31F3N4O3/c1-4-35-10-5-11-36-24-9-7-19(16-31-24)22-13-23(34)33-25(32-22)20-12-18(15-30-14-17(2)3)6-8-21(20)26(27,28)29/h6-9,12-13,16-17,30H,4-5,10-11,14-15H2,1-3H3,(H,32,33,34)
• InChIKey: FZSCRUUCXTWRKN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?

The IUPAC name of 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 150104147) is 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?

The canonical SMILES for 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is CCOCCCOc1ccc(-c2cc(=O)[nH]c(-c3cc(CNCC(C)C)ccc3C(F)(F)F)n2)cn1.

What is the InChIKey of 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?

The InChIKey is FZSCRUUCXTWRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-4-35-10-5-11-36-24-9-7-19(16-31-24)22-13-23(34)33-25(32-22)20-12-18(15-30-14-17(2)3)6-8-21(20)26(27,28)29/h6-9,12-13,16-17,30H,4-5,10-11,14-15H2,1-3H3,(H,32,33,34).

What are the key properties of 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?

4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 504.55 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 150104147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).