[2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone

C25H28FN7O5 — CID 22255102

About [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone

[2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone (PubChem CID 22255102) has the molecular formula C25H28FN7O5 and a molecular weight of 525.54 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone.

Molecular Properties

• Compound Name: [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone
• PubChem CID: 22255102
• Molecular Formula: C25H28FN7O5
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone
• SMILES: CC1(C(=O)N2CC=CN(O)C2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCO)n3)[nH]2)OC1
• InChI: InChI=1S/C25H28FN7O5/c1-25(23(35)32-10-2-11-33(36)15-32)13-37-22(38-14-25)21-30-19(16-3-5-17(26)6-4-16)20(31-21)18-7-8-27-24(29-18)28-9-12-34/h2-8,11,22,34,36H,9-10,12-15H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: QAIRVJFIDKCMLA-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 148.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone?

The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone (CID 22255102) is [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone.

What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone?

The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone is CC1(C(=O)N2CC=CN(O)C2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCO)n3)[nH]2)OC1.

What is the InChIKey of [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone?

The InChIKey is QAIRVJFIDKCMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O5/c1-25(23(35)32-10-2-11-33(36)15-32)13-37-22(38-14-25)21-30-19(16-3-5-17(26)6-4-16)20(31-21)18-7-8-27-24(29-18)28-9-12-34/h2-8,11,22,34,36H,9-10,12-15H2,1H3,(H,30,31)(H,27,28,29).

What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone?

[2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone has a molecular weight of 525.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(1-hydroxy-2,4-dihydropyrimidin-3-yl)methanone is sourced from PubChem (CID 22255102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).