5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine

C28H31F3N6O — CID 171762912

About 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine

5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine (PubChem CID 171762912) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
• PubChem CID: 171762912
• Molecular Formula: C28H31F3N6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
• SMILES: CCCCOc1cnc(-c2cccnc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C28H31F3N6O/c1-5-6-14-38-22-16-34-25(21-8-7-13-32-24(21)18(2)3)36-26(22)33-15-19-9-11-20(12-10-19)27-35-23(17-37(27)4)28(29,30)31/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,33,34,36)
• InChIKey: HGAWDQVIRPPFQY-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?

The IUPAC name of 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine (CID 171762912) is 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine.

What is the SMILES notation for 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?

The canonical SMILES for 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine is CCCCOc1cnc(-c2cccnc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.

What is the InChIKey of 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?

The InChIKey is HGAWDQVIRPPFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-5-6-14-38-22-16-34-25(21-8-7-13-32-24(21)18(2)3)36-26(22)33-15-19-9-11-20(12-10-19)27-35-23(17-37(27)4)28(29,30)31/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,33,34,36).

What are the key properties of 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?

5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 524.59 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 171762912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).