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

C30H33FN6O4 — CID 54099948

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

2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide (PubChem CID 54099948) 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]-5-methyl-N-propan-2-yl-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]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide
• PubChem CID: 54099948
• 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]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide
• SMILES: COc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NC(C)C)CO4)nc3-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C30H33FN6O4/c1-18(2)34-28(38)30(3)16-40-27(41-17-30)26-36-24(20-7-9-21(31)10-8-20)25(37-26)23-13-14-32-29(35-23)33-15-19-5-11-22(39-4)12-6-19/h5-14,18,27H,15-17H2,1-4H3,(H,34,38)(H,36,37)(H,32,33,35)
• InChIKey: MZVXJTQRWSGUKO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.87
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]-5-methyl-N-propan-2-yl-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]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide (CID 54099948) is 2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-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]-5-methyl-N-propan-2-yl-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]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide is COc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NC(C)C)CO4)nc3-c3ccc(F)cc3)n2)cc1.

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

The InChIKey is MZVXJTQRWSGUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-18(2)34-28(38)30(3)16-40-27(41-17-30)26-36-24(20-7-9-21(31)10-8-20)25(37-26)23-13-14-32-29(35-23)33-15-19-5-11-22(39-4)12-6-19/h5-14,18,27H,15-17H2,1-4H3,(H,34,38)(H,36,37)(H,32,33,35).

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

2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 4.87, 9 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]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54099948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).