2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide

C30H33FN6O4 — CID 54147221

About 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide

2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide (PubChem CID 54147221) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54147221
• Molecular Formula: C30H33FN6O4
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide
• SMILES: CCCNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(OC)cc4)n3)[nH]2)OC1
• InChI: InChI=1S/C30H33FN6O4/c1-3-13-32-29(38)21-17-40-26(41-18-21)15-25-36-27(20-6-8-22(31)9-7-20)28(37-25)24-12-14-33-30(35-24)34-16-19-4-10-23(39-2)11-5-19/h4-12,14,21,26H,3,13,15-18H2,1-2H3,(H,32,38)(H,36,37)(H,33,34,35)
• InChIKey: OFFYNGAJABLOOQ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide?

The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide (CID 54147221) is 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide is CCCNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(OC)cc4)n3)[nH]2)OC1.

What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide?

The InChIKey is OFFYNGAJABLOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-3-13-32-29(38)21-17-40-26(41-18-21)15-25-36-27(20-6-8-22(31)9-7-20)28(37-25)24-12-14-33-30(35-24)34-16-19-4-10-23(39-2)11-5-19/h4-12,14,21,26H,3,13,15-18H2,1-2H3,(H,32,38)(H,36,37)(H,33,34,35).

What are the key properties of 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide?

2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54147221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).